diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 31ca9a358..c90cfa6e5 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -10,10 +10,10 @@ jobs: test: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v4 - uses: julia-actions/setup-julia@v1 with: - version: 1.8 + version: '1.10' - uses: actions/cache@v1 env: cache-name: cache-artifacts @@ -24,21 +24,17 @@ jobs: ${{ runner.os }}-test-${{ env.cache-name }}- ${{ runner.os }}-test- ${{ runner.os }}- - - uses: conda-incubator/setup-miniconda@v2 - with: - environment-file: environment.yml - python-version: 3.7 - activate-environment: rms_env - - name: Fix PyCall linking - run: | - julia -e 'ENV["PYTHON"]=ENV["CONDA"] * "/envs/rms_env/bin/python"; using Pkg; Pkg.add("PyCall"); Pkg.build("PyCall")' - uses: julia-actions/julia-buildpkg@v1 - name: Build run: | - julia -e 'using Pkg; Pkg.develop(PackageSpec(path="../ReactionMechanismSimulator.jl")); Pkg.build("ReactionMechanismSimulator");' + current_path=${{ github.workspace }} + export JULIA_CONDAPKG_ENV="$current_path/rms_env" + julia -e 'using Pkg; Pkg.develop(Pkg.PackageSpec(path="../ReactionMechanismSimulator.jl/")); Pkg.build("ReactionMechanismSimulator");' - name: Run tests run: | - julia -e 'using Pkg; Pkg.test("ReactionMechanismSimulator";coverage=true)' + current_path=${{ github.workspace }} + export JULIA_CONDAPKG_ENV="$current_path/rms_env" + julia -e 'using Pkg; Pkg.test("ReactionMechanismSimulator"; coverage=true)' - uses: julia-actions/julia-processcoverage@v1 - uses: codecov/codecov-action@v1 with: diff --git a/.github/workflows/documentation.yml b/.github/workflows/documentation.yml index bcef673ac..cc731b92a 100644 --- a/.github/workflows/documentation.yml +++ b/.github/workflows/documentation.yml @@ -16,18 +16,17 @@ jobs: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@latest with: - version: 1.8 - - uses: conda-incubator/setup-miniconda@v2 - with: - environment-file: environment.yml - python-version: 3.7 - activate-environment: rms_env + version: '1.10' - name: Install dependencies run: | - julia -e 'ENV["PYTHON"]=ENV["CONDA"] * "/envs/rms_env/bin/python"; using Pkg; Pkg.add("PyCall"); Pkg.build("PyCall")' - julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd())); Pkg.instantiate();' + current_path=${{ github.workspace }} + export JULIA_CONDAPKG_ENV="$current_path/rms_env" + julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd())); Pkg.build("ReactionMechanismSimulator");' - name: Build and deploy env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # For authentication with GitHub Actions token DOCUMENTER_DEBUG: true - run: julia --color=yes --project=docs docs/make.jl + run: | + current_path=${{ github.workspace }} + export JULIA_CONDAPKG_ENV="$current_path/rms_env" + julia --color=yes --project=docs docs/make.jl diff --git a/.gitignore b/.gitignore index 16c244b47..b37309739 100644 --- a/.gitignore +++ b/.gitignore @@ -3,4 +3,8 @@ *.dot docs/build/ .DS_Store -deps/build.log \ No newline at end of file +deps/build.log +.CondaPkg/ +rms_env/ +*.cov +Manifest.toml diff --git a/Project.toml b/Project.toml index 7f5fa81e8..40793285d 100644 --- a/Project.toml +++ b/Project.toml @@ -1,13 +1,13 @@ name = "ReactionMechanismSimulator" uuid = "c2d78dd2-25c4-5b79-bebc-be6c69dd440f" authors = ["Matt Johnson ", "Hao-Wei Pang "] -version = "1.0.0" +version = "1.0.1" [deps] +CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b" Calculus = "49dc2e85-a5d0-5ad3-a950-438e2897f1b9" Colors = "5ae59095-9a9b-59fe-a467-6f913c188581" -Conda = "8f4d0f93-b110-5947-807f-2305c1781a2d" -CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b" +CondaPkg = "992eb4ea-22a4-4c89-a5bb-47a3300528ab" DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0" FastGaussQuadrature = "442a2c76-b920-505d-bb47-c5924d526838" ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210" @@ -17,12 +17,13 @@ IterTools = "c8e1da08-722c-5040-9ed9-7db0dc04731e" LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" Logging = "56ddb016-857b-54e1-b83d-db4d58db5568" LsqFit = "2fda8390-95c7-5789-9bda-21331edee243" +MicroMamba = "0b3b1443-0f03-428d-bdfb-f27f9c1191ea" ModelingToolkit = "961ee093-0014-501f-94e3-6117800e7a78" OrdinaryDiffEq = "1dea7af3-3e70-54e6-95c3-0bf5283fa5ed" Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a" PreallocationTools = "d236fae5-4411-538c-8e31-a6e3d9e00b46" -PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0" -PyPlot = "d330b81b-6aea-500a-939a-2ce795aea3ee" +PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d" +PythonPlot = "274fc56d-3b97-40fa-a1cd-1b4a50311bf9" QuartzImageIO = "dca85d43-d64c-5e67-8c65-017450d5d020" RecursiveArrayTools = "731186ca-8d62-57ce-b412-fbd966d074cd" ReverseDiff = "37e2e3b7-166d-5795-8a7a-e32c996b4267" @@ -39,31 +40,31 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" Tracker = "9f7883ad-71c0-57eb-9f7f-b5c9e6d3789c" Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" YAML = "ddb6d928-2868-570f-bddf-ab3f9cf99eb6" -Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f" [compat] +CSV = "0.10" Calculus = "0.4,0.5" Colors = "0.11,0.12" -Conda = "1" -CSV = "0.10" +CondaPkg = "0.2" DataFrames = "1" -SciMLSensitivity = "^7" FastGaussQuadrature = "0.5" ForwardDiff = "0.10" Images = "0.24" IncompleteLU = "0.2" IterTools = "1.3" LsqFit = "0.12" +MicroMamba = "0.1" ModelingToolkit = "8" OrdinaryDiffEq = "^6" Parameters = "0.12" PreallocationTools = "0.4" -PyCall = "1" -PyPlot = "2" +PythonCall = "0.9" +PythonPlot = "1" QuartzImageIO = "0.7" RecursiveArrayTools = "2.17" ReverseDiff = "1.9" SciMLBase = "^1" +SciMLSensitivity = "^7" SmoothingSplines = "0.3" SpecialFunctions = "1" StaticArrays = "1" @@ -72,5 +73,4 @@ Symbolics = "4" Tracker = "0.2" Unitful = "^1.3" YAML = "0.4" -Zygote = "0.5,0.6" julia = "^1.6" diff --git a/deps/build.jl b/deps/build.jl deleted file mode 100644 index 8d8cf05be..000000000 --- a/deps/build.jl +++ /dev/null @@ -1,21 +0,0 @@ -using PyCall -using Conda -packages = Conda._installed_packages() -if !("rmg" in packages) && !("rmgmolecule" in packages) && (PyCall.pyversion.major != 3 || PyCall.pyversion.minor != 7) - const Pkg = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg")) - Conda.rm("mamba") - Conda.add("conda=4") - Conda.add("mamba") - Conda.update() - Conda.add("python=3.7") - try - Conda.rm("numpy") #get around MKL problem - catch e - end - Conda.add("nomkl") - Conda.add("numpy") - Conda.add_channel("mjohnson541") - Conda.add_channel("hwpang") - Conda.add("rmgmolecule") - Pkg.build("PyCall") -end \ No newline at end of file diff --git a/docs/src/Installation.md b/docs/src/Installation.md index d11e50762..d32f63a84 100644 --- a/docs/src/Installation.md +++ b/docs/src/Installation.md @@ -37,9 +37,10 @@ The above instructions will automatically handle Julia-Python linking. However, ``` import Pkg -Pkg.add("PyCall") -ENV["CONDA_JL_HOME"] = PATH_TO_YOUR_ENV -Pkg.build("Conda") -ENV["PYTHON"] = PATH_TO_PYTHON -Pkg.build("PyCall") +ENV["JULIA_CONDAPKG_BACKEND"] = "Null" +ENV["JULIA_PYTHONCALL_EXE"] = "/path/to/python" +Pkg.add("CondaPkg") +Pkg.build("CondaPkg") +Pkg.add("PythonCall") +Pkg.build("PythonCall") ``` \ No newline at end of file diff --git a/environment.yml b/environment.yml deleted file mode 100644 index 65a6590b4..000000000 --- a/environment.yml +++ /dev/null @@ -1,11 +0,0 @@ -name: rms_env -channels: - - defaults - - hwpang - - rmg - - conda-forge -dependencies: - - rdkit - - hwpang::rmgmolecule - - pydot - - matplotlib \ No newline at end of file diff --git a/iJulia/Automatic Mechanism Analysis Example.ipynb b/iJulia/Automatic Mechanism Analysis Example.ipynb index 3bcb6beaa..07afd6064 100644 --- a/iJulia/Automatic Mechanism Analysis Example.ipynb +++ b/iJulia/Automatic Mechanism Analysis Example.ipynb @@ -8,7 +8,7 @@ "outputs": [], "source": [ "using Sundials\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/ConstantPH2Combustion.ipynb b/iJulia/ConstantPH2Combustion.ipynb index 441490bee..1b2a59bdf 100644 --- a/iJulia/ConstantPH2Combustion.ipynb +++ b/iJulia/ConstantPH2Combustion.ipynb @@ -29,7 +29,7 @@ "outputs": [], "source": [ "using DifferentialEquations\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/ConstantTPH2Combustion.ipynb b/iJulia/ConstantTPH2Combustion.ipynb index 7c955efa4..b2c53e2c7 100644 --- a/iJulia/ConstantTPH2Combustion.ipynb +++ b/iJulia/ConstantTPH2Combustion.ipynb @@ -9,7 +9,7 @@ "using DiffEqBase\n", "using Sundials\n", "using DiffEqSensitivity\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/ConstantTVOctaneOxidation.ipynb b/iJulia/ConstantTVOctaneOxidation.ipynb index e2dadd573..1689a1fb0 100644 --- a/iJulia/ConstantTVOctaneOxidation.ipynb +++ b/iJulia/ConstantTVOctaneOxidation.ipynb @@ -7,7 +7,7 @@ "outputs": [], "source": [ "using DifferentialEquations\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/ConstantVH2Combustion.ipynb b/iJulia/ConstantVH2Combustion.ipynb index 65ee53e0d..8e8fdbccf 100644 --- a/iJulia/ConstantVH2Combustion.ipynb +++ b/iJulia/ConstantVH2Combustion.ipynb @@ -7,7 +7,7 @@ "outputs": [], "source": [ "using DifferentialEquations\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/Gas-Catalyst Interface.ipynb b/iJulia/Gas-Catalyst Interface.ipynb index 912826878..796dbfa2b 100644 --- a/iJulia/Gas-Catalyst Interface.ipynb +++ b/iJulia/Gas-Catalyst Interface.ipynb @@ -7,7 +7,7 @@ "outputs": [], "source": [ "using ReactionMechanismSimulator\n", - "using PyPlot\n", + "using PythonPlot\n", "using DifferentialEquations\n", "using Sundials" ] diff --git a/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb b/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb index a2fe3b02f..e1b55d79d 100644 --- a/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb +++ b/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb @@ -7,7 +7,7 @@ "outputs": [], "source": [ "using DifferentialEquations\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/ParametrizedTPH2Combustion.ipynb b/iJulia/ParametrizedTPH2Combustion.ipynb index 504dc7a66..8c371e99d 100644 --- a/iJulia/ParametrizedTPH2Combustion.ipynb +++ b/iJulia/ParametrizedTPH2Combustion.ipynb @@ -7,7 +7,7 @@ "outputs": [], "source": [ "using DifferentialEquations\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/ParametrizedVH2Combustion.ipynb b/iJulia/ParametrizedVH2Combustion.ipynb index 3ecdfd589..1e35e5d51 100644 --- a/iJulia/ParametrizedVH2Combustion.ipynb +++ b/iJulia/ParametrizedVH2Combustion.ipynb @@ -7,7 +7,7 @@ "outputs": [], "source": [ "using DifferentialEquations\n", - "using PyPlot\n", + "using PythonPlot\n", "using ReactionMechanismSimulator" ] }, diff --git a/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb b/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb index 56bb3feff..d6c68e31d 100644 --- a/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb +++ b/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb @@ -9,7 +9,7 @@ "source": [ "using ReactionMechanismSimulator\n", "using ReactionMechanismSimulator.Sundials\n", - "using ReactionMechanismSimulator.PyPlot" + "using ReactionMechanismSimulator.PythonPlot" ] }, { diff --git a/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb b/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb index 15ea72c64..99860d945 100644 --- a/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb +++ b/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb @@ -1429,7 +1429,7 @@ "source": [ "using ReactionMechanismSimulator\n", "using ReactionMechanismSimulator.Sundials\n", - "using ReactionMechanismSimulator.PyPlot" + "using ReactionMechanismSimulator.PythonPlot" ] }, { diff --git a/src/AutomaticMechanismAnalysis.jl b/src/AutomaticMechanismAnalysis.jl index e086d0b47..278f44afb 100644 --- a/src/AutomaticMechanismAnalysis.jl +++ b/src/AutomaticMechanismAnalysis.jl @@ -665,16 +665,28 @@ function getrxnanalysisstring(sim,ra;branchingcutoff=1e-2,branchfract=0.01) s *= "Associated key reaction path in $spname loss direction \n" for i = 1:length(rp.rxninds) rstr = getrxnstr(sim.reactions[rp.rxninds[i]]) + sgn = rp.spcsinds[i+1] in sim.reactions[rp.rxninds[i]].productinds + if sgn + sn = "+" + else + sn = "-" + end br = round(rp.branchfracts[i],sigdigits=6) - s *= "$rstr at path branching of $br \n" + s *= "$rstr ($sn) at path branching of $br \n" end else s *= "Associated key reaction path in $spname production direction \n" revinds = reverse(rp.rxninds) for i = 1:length(rp.rxninds) rstr = getrxnstr(sim.reactions[revinds[i]]) + sgn = rp.spcsinds[i+1] in sim.reactions[rp.rxninds[i]].productinds + if sgn + sn = "+" + else + sn = "-" + end br = round(rp.branchfracts[i],sigdigits=6) - s *= "$rstr at path step branching of $br \n" + s *= "$rstr ($sn) at path step branching of $br \n" end end s *= "\n" @@ -684,7 +696,7 @@ function getrxnanalysisstring(sim,ra;branchingcutoff=1e-2,branchfract=0.01) for i = 1:length(ra.clusterprodlossfracts) if abs(ra.clusterprodlossfracts[i]) > branchfract cluster = ra.clusternames[i] - fract = abs(ra.clusterprodlossfracts[i]) + fract = round(abs(ra.clusterprodlossfracts[i]),sigdigits=6) if ra.clusterprodlossfracts[i] > 0 s *= "Reaction accounts for $fract of the net production for cluster $cluster \n" else diff --git a/src/Parse.jl b/src/Parse.jl index 3698081f3..8e1241a88 100644 --- a/src/Parse.jl +++ b/src/Parse.jl @@ -1,6 +1,6 @@ using Unitful using YAML -using PyCall +using PythonCall using StaticArrays module Calc @@ -131,7 +131,7 @@ function getatomdictfromrdkit(mol) atmD = Dict{String,Int64}() molecularweight = 0.0 for atm in mol.GetAtoms() - v = elementdict[atm.GetAtomicNum()] + v = elementdict[PythonCall.pyconvert(Int64, atm.GetAtomicNum())] if v in keys(atmD) atmD[v] += 1 else @@ -140,9 +140,9 @@ function getatomdictfromrdkit(mol) end nbonds = length(mol.GetBonds()) try - molecularweight = Desc.MolWt(mol)/1000.0 - catch - @warn("unable to compute molecular weight") + molecularweight = PythonCall.pyconvert(Float64, Desc.MolWt(mol)) / 1000.0 + catch e + @warn("unable to compute molecular weight: $e") end return atmD,nbonds,molecularweight end @@ -151,7 +151,7 @@ export getatomdictfromrdkit function getatomdictfromrmg(mol) atmD = Dict{String,Int64}() for atm in mol.atoms - v = elementdict[atm.element.number] + v = elementdict[PythonCall.pyconvert(Int64, atm.element.number)] if v in keys(atmD) atmD[v] += 1 else @@ -159,7 +159,7 @@ function getatomdictfromrmg(mol) end end nbonds = length(mol.get_all_edges()) - molecularweight = mol.get_molecular_weight() + molecularweight = PythonCall.pyconvert(Float64, mol.get_molecular_weight()) return atmD,nbonds,molecularweight end function getatomdictsmiles(smiles) diff --git a/src/Plotting.jl b/src/Plotting.jl index a9c3022af..8d76e659f 100644 --- a/src/Plotting.jl +++ b/src/Plotting.jl @@ -1,4 +1,4 @@ -using PyPlot +using PythonPlot """ Plot the mole fractions of the simulation bsol from t0 to tf @@ -484,7 +484,7 @@ function plottimescales(Jy;taumax=1e6,taumin=1e-18,taures=10.0^0.5,usediag=true) else taus = 1.0./abs.(eigvals(Jy)) end - PyPlot.hist([x==Inf ? 0.0 : x for x in taus],bins=10.0.^(log10(taumin):log10(taures):log10(taumax))) + PythonPlot.hist([x == Inf ? 0.0 : x for x in taus], bins=10.0 .^ (log10(taumin):log10(taures):log10(taumax))) xscale("log") xlabel("Species Time Scale [sec]") ylabel("Counts") diff --git a/src/ReactionMechanismSimulator.jl b/src/ReactionMechanismSimulator.jl index 6e30c01dd..8a7bcc317 100644 --- a/src/ReactionMechanismSimulator.jl +++ b/src/ReactionMechanismSimulator.jl @@ -1,83 +1,107 @@ -import Logging -Logging.disable_logging(Logging.Warn) - module ReactionMechanismSimulator - using PyCall - push!(PyVector(pyimport("sys")["path"]), "") - const Chem = PyNULL() - const Desc = PyNULL() - const molecule = PyNULL() - const fragment = PyNULL() - const pydot = PyNULL() - const chemkin =PyNULL() - const species = PyNULL() - const reaction = PyNULL() - const nasa = PyNULL() - const wilhoit = PyNULL() - const arrhenius = PyNULL() - const falloff = PyNULL() - const chebyshev = PyNULL() - const solvation = PyNULL() - const os = PyNULL() - function __init__() - copy!(Chem,pyimport_conda("rdkit.Chem","rdkit","rmg")) - copy!(Desc,pyimport_conda("rdkit.Chem.Descriptors","rdkit","rmg")) - try - copy!(molecule,pyimport("rmgpy.molecule")) - copy!(chemkin,pyimport("rmgpy.chemkin")) - copy!(species,pyimport("rmgpy.species")) - copy!(reaction,pyimport("rmgpy.reaction")) - copy!(nasa,pyimport("rmgpy.thermo.nasa")) - copy!(wilhoit,pyimport("rmgpy.thermo.wilhoit")) - copy!(arrhenius,pyimport("rmgpy.kinetics.arrhenius")) - copy!(falloff,pyimport("rmgpy.kinetics.falloff")) - copy!(chebyshev,pyimport("rmgpy.kinetics.chebyshev")) - copy!(solvation,pyimport("rmgpy.data.solvation")) - copy!(fragment,pyimport("rmgpy.molecule.fragment")) - catch e - copy!(molecule,pyimport_conda("molecule.molecule","rmgmolecule","hwpang")) - copy!(chemkin,pyimport_conda("molecule.chemkin","rmgmolecule","hwpang")) - copy!(species,pyimport_conda("molecule.species","rmgmolecule","hwpang")) - copy!(reaction,pyimport_conda("molecule.reaction","rmgmolecule","hwpang")) - copy!(nasa,pyimport_conda("molecule.thermo.nasa","rmgmolecule","hwpang")) - copy!(wilhoit,pyimport_conda("molecule.thermo.wilhoit","rmgmolecule","hwpang")) - copy!(arrhenius,pyimport_conda("molecule.kinetics.arrhenius","rmgmolecule","hwpang")) - copy!(falloff,pyimport_conda("molecule.kinetics.falloff","rmgmolecule","hwpang")) - copy!(chebyshev,pyimport_conda("molecule.kinetics.chebyshev","rmgmolecule","hwpang")) - copy!(solvation,pyimport_conda("molecule.data.solvation","rmgmolecule","hwpang")) - copy!(fragment,pyimport_conda("molecule.molecule.fragment","rmgmolecule","hwpang")) - end - copy!(pydot,pyimport_conda("pydot","pydot")) - copy!(os,pyimport_conda("os","os")) +ENV["JULIA_CONDAPKG_BACKEND"] = "MicroMamba" +using CondaPkg +using Logging +packages = keys(CondaPkg.current_packages()) + +if !("rmg" in packages) && !("rmgmolecule" in packages) + @info "missing rmg and rmgmolecule installing rmgmolecule..." + if "python" in packages + py_version = VersionNumber(CondaPkg.current_packages()["python"][:version]) + else + py_version = nothing + end + if py_version === nothing || !(v"3.7" <= py_version && py_version <= v"3.9") + @info "python version was not in 3.7-3.9 changing python version" + CondaPkg.add("python"; version="3.9",resolve=false) + CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541",resolve=false) + CondaPkg.add("matplotlib", channel="conda-forge",resolve=false) + CondaPkg.add("rdkit", channel="conda-forge",resolve=false) + CondaPkg.add("pydot", channel="conda-forge",resolve=false,version=">=2.0") + CondaPkg.resolve() + else + CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541",resolve=false) + CondaPkg.add("matplotlib", channel="conda-forge",resolve=false) + CondaPkg.add("rdkit", channel="conda-forge",resolve=false) + CondaPkg.add("pydot", channel="conda-forge",resolve=false,version=">=2.0") + CondaPkg.resolve() + end +end + +using PythonCall +const Chem = PythonCall.pynew() +const Desc = PythonCall.pynew() +const molecule = PythonCall.pynew() +const chemkin = PythonCall.pynew() +const species = PythonCall.pynew() +const reaction = PythonCall.pynew() +const nasa = PythonCall.pynew() +const wilhoit = PythonCall.pynew() +const arrhenius = PythonCall.pynew() +const falloff = PythonCall.pynew() +const chebyshev = PythonCall.pynew() +const solvation = PythonCall.pynew() +const fragment = PythonCall.pynew() +const pydot = PythonCall.pynew() + +function __init__() + PythonCall.pycopy!(Chem, pyimport("rdkit.Chem")) + PythonCall.pycopy!(Desc, pyimport("rdkit.Chem.Descriptors")) + try + PythonCall.pycopy!(molecule, pyimport("rmgpy.molecule")) + PythonCall.pycopy!(chemkin, pyimport("rmgpy.chemkin")) + PythonCall.pycopy!(species, pyimport("rmgpy.species")) + PythonCall.pycopy!(reaction, pyimport("rmgpy.reaction")) + PythonCall.pycopy!(nasa, pyimport("rmgpy.thermo.nasa")) + PythonCall.pycopy!(wilhoit, pyimport("rmgpy.thermo.wilhoit")) + PythonCall.pycopy!(arrhenius, pyimport("rmgpy.kinetics.arrhenius")) + PythonCall.pycopy!(falloff, pyimport("rmgpy.kinetics.falloff")) + PythonCall.pycopy!(chebyshev, pyimport("rmgpy.kinetics.chebyshev")) + PythonCall.pycopy!(solvation, pyimport("rmgpy.data.solvation")) + PythonCall.pycopy!(fragment, pyimport("rmgpy.molecule.fragment")) + catch e + PythonCall.pycopy!(molecule, pyimport("molecule.molecule")) + PythonCall.pycopy!(chemkin, pyimport("molecule.chemkin")) + PythonCall.pycopy!(species, pyimport("molecule.species")) + PythonCall.pycopy!(reaction, pyimport("molecule.reaction")) + PythonCall.pycopy!(nasa, pyimport("molecule.thermo.nasa")) + PythonCall.pycopy!(wilhoit, pyimport("molecule.thermo.wilhoit")) + PythonCall.pycopy!(arrhenius, pyimport("molecule.kinetics.arrhenius")) + PythonCall.pycopy!(falloff, pyimport("molecule.kinetics.falloff")) + PythonCall.pycopy!(chebyshev, pyimport("molecule.kinetics.chebyshev")) + PythonCall.pycopy!(solvation, pyimport("molecule.data.solvation")) + PythonCall.pycopy!(fragment, pyimport("molecule.molecule.fragment")) end - include("Constants.jl") - include("Tools.jl") - include("Calculators/RateUncertainty.jl") - include("Calculators/ThermoUncertainty.jl") - include("Calculators/Thermo.jl") - include("Calculators/Diffusion.jl") - include("Calculators/Rate.jl") - include("Calculators/Viscosity.jl") - include("Calculators/Thermovec.jl") - include("Calculators/Ratevec.jl") - include("Calculators/kLAkH.jl") - include("Species.jl") - include("Solvent.jl") - include("Reaction.jl") - include("Phase.jl") - include("PhaseState.jl") - include("Interface.jl") - include("Domain.jl") - include("yml.jl") - include("Parse.jl") - include("ModelReduction.jl") - include("Reactor.jl") - include("ThreadedSensitivities.jl") - include("Simulation.jl") - include("TransitorySensitivities.jl") - include("AutomaticMechanismAnalysis.jl") - include("EdgeAnalysis.jl") - include("Debugging.jl") - include("Plotting.jl") - include("fluxdiagrams.jl") + PythonCall.pycopy!(pydot, pyimport("pydot")) +end +include("Constants.jl") +include("Tools.jl") +include("Calculators/RateUncertainty.jl") +include("Calculators/ThermoUncertainty.jl") +include("Calculators/Thermo.jl") +include("Calculators/Diffusion.jl") +include("Calculators/Rate.jl") +include("Calculators/Viscosity.jl") +include("Calculators/Thermovec.jl") +include("Calculators/Ratevec.jl") +include("Calculators/kLAkH.jl") +include("Species.jl") +include("Solvent.jl") +include("Reaction.jl") +include("Phase.jl") +include("PhaseState.jl") +include("Interface.jl") +include("Domain.jl") +include("yml.jl") +include("Parse.jl") +include("ModelReduction.jl") +include("Reactor.jl") +include("ThreadedSensitivities.jl") +include("Simulation.jl") +include("TransitorySensitivities.jl") +include("AutomaticMechanismAnalysis.jl") +include("EdgeAnalysis.jl") +include("Debugging.jl") +include("Plotting.jl") +include("fluxdiagrams.jl") end diff --git a/src/Reactor.jl b/src/Reactor.jl index 549e9ead4..bb4460b63 100644 --- a/src/Reactor.jl +++ b/src/Reactor.jl @@ -54,6 +54,12 @@ function Reactor(domain::T, y0::Array{T1,1}, tspan::Tuple, interfaces::Z=[]; p:: prectmp = ilu(W, τ=tau) preccache = Ref(prectmp) + if sparsity > 0.8 + jac_prototype = J + else + jac_prototype = nothing + end + if (forwardsensitivities || !forwarddiff) && domain isa Union{ConstantTPDomain,ConstantVDomain,ConstantPDomain,ParametrizedTPDomain,ParametrizedVDomain,ParametrizedPDomain,ConstantTVDomain,ParametrizedTConstantVDomain,ConstantTAPhiDomain} if !forwardsensitivities odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!) @@ -61,7 +67,7 @@ function Reactor(domain::T, y0::Array{T1,1}, tspan::Tuple, interfaces::Z=[]; p:: odefcn = ODEFunction(dydt; paramjac=jacp!) end else - odefcn = ODEFunction(dydt; jac=jacyforwarddiff!, paramjac=jacpforwarddiff!, jac_prototype=float.(J)) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers + odefcn = ODEFunction(dydt; jac=jacyforwarddiff!, paramjac=jacpforwarddiff!, jac_prototype=jac_prototype) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers end if forwardsensitivities ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p) @@ -78,9 +84,9 @@ function Reactor(domain::T, y0::Array{T1,1}, tspan::Tuple, interfaces::Z=[]; p:: sys = modelingtoolkitize(ode) jac = eval(ModelingToolkit.generate_jacobian(sys)[2]) if (forwardsensitivities || !forwarddiff) && domain isa Union{ConstantTPDomain,ConstantVDomain,ConstantPDomain,ParametrizedTPDomain,ParametrizedVDomain,ParametrizedPDomain,ConstantTVDomain,ParametrizedTConstantVDomain,ConstantTAPhiDomain} - odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!) + odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype) else - odefcn = ODEFunction(dydt; jac=jac, paramjac=jacpforwarddiff!) + odefcn = ODEFunction(dydt; jac=jac, paramjac=jacpforwarddiff!, jac_prototype=jac_prototype) end if forwardsensitivities ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p) @@ -217,18 +223,24 @@ function Reactor(domains::T, y0s::W1, tspan::W2, interfaces::Z=Tuple(), ps::X=Sc prectmp = ilu(W, τ=tau) preccache = Ref(prectmp) + if sparsity > 0.8 + jac_prototype = J + else + jac_prototype = nothing + end + if forwardsensitivities - odefcn = ODEFunction(dydt; paramjac=jacp!) + odefcn = ODEFunction(dydt; paramjac=jacp!, jac_prototype=jac_prototype) ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p) recsolver = Sundials.CVODE_BDF(linear_solver=:GMRES) if modelingtoolkit sys = modelingtoolkitize(ode) jac = eval(ModelingToolkit.generate_jacobian(sys)[2]) - odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!) + odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype) ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p) end else - odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=float.(J)) + odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=jac_prototype) ode = ODEProblem(odefcn, y0, tspan, p) if sparsity > 0.8 #empirical threshold to use preconditioner recsolver = Sundials.CVODE_BDF(linear_solver=:GMRES, prec=precsundials, psetup=psetupsundials, prec_side=1) @@ -238,7 +250,7 @@ function Reactor(domains::T, y0s::W1, tspan::W2, interfaces::Z=Tuple(), ps::X=Sc if modelingtoolkit sys = modelingtoolkitize(ode) jac = eval(ModelingToolkit.generate_jacobian(sys)[2]) - odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!) + odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype) ode = ODEProblem(odefcn, y0, tspan, p) end end @@ -256,7 +268,6 @@ function Reactor(domain::T, y0unlumped::Array{W1,1}, tspan::Tuple, reducedmodelm dydt(dy::X, y::T, p::V, t::Q) where {X,T,Q,V} = dydtreactor!(dy, y, t, domain, interfaces, reducedmodelmappings, reducedmodelcache, p=p) jacy!(J::Q2, y::T, p::V, t::Q) where {Q2,T,Q,V} = jacobianyforwarddiff!(J, y, p, t, domain, interfaces, reducedmodelmappings, reducedmodelcache) jacp!(J::Q2, y::T, p::V, t::Q) where {Q2,T,Q,V} = jacobianpforwarddiff!(J, y, p, t, domain, interfaces, reducedmodelmappings, reducedmodelcache) - #y0 in Y space y0 = zeros(length(reducedmodelmappings.reducedindexes) + length(reducedmodelmappings.lumpedgroupmapping) + length(domain.thermovariabledict)) @inbounds @views y0[1:end-length(domain.thermovariabledict)-length(reducedmodelmappings.lumpedgroupmapping)] .= y0unlumped[reducedmodelmappings.reducedindexes] @@ -294,7 +305,13 @@ function Reactor(domain::T, y0unlumped::Array{W1,1}, tspan::Tuple, reducedmodelm prectmp = ilu(W, τ=tau) preccache = Ref(prectmp) - odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=float.(J)) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers + if sparsity > 0.8 + jac_prototype = J + else + jac_prototype = nothing + end + + odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=jac_prototype) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers if forwardsensitivities ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p) @@ -310,7 +327,7 @@ function Reactor(domain::T, y0unlumped::Array{W1,1}, tspan::Tuple, reducedmodelm if modelingtoolkit sys = modelingtoolkitize(ode) jac = eval(ModelingToolkit.generate_jacobian(sys)[2]) - odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!) + odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype) if forwardsensitivities ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p) else diff --git a/src/Simulation.jl b/src/Simulation.jl index f80f614d4..f22cee076 100644 --- a/src/Simulation.jl +++ b/src/Simulation.jl @@ -4,6 +4,8 @@ using SciMLSensitivity using ForwardDiff using PreallocationTools using LinearAlgebra +using DataFrames +using CSV abstract type AbstractSimulation end export AbstractSimulation diff --git a/src/TestReactors.jl b/src/TestReactors.jl index 7277ec7a0..2a089f6ae 100644 --- a/src/TestReactors.jl +++ b/src/TestReactors.jl @@ -3,6 +3,7 @@ using SciMLBase using Sundials using CSV using DataFrames +using SciMLSensitivity @testset "Test Reactors" begin @@ -140,7 +141,7 @@ using DataFrames name = "oxygen" ind = findfirst(x -> x == name, liqspcnames) - @test sol(sol.t[end])[ind] ≈ 0.11758959354431776 rtol = 1e-5 #test there are oxygen dissolved into the liquid + @test sol(sol.t[end])[ind] ≈ 0.11758959354431776 rtol = 1e-4 #test there are oxygen dissolved into the liquid end @@ -211,6 +212,10 @@ using DataFrames @test y[o2ind] / N ≈ 0.200419093 rtol = 1e-4 @test y[h2oind] / N ≈ 0.386618602 rtol = 1e-4 + #plotting + plotrops(sim, "H2", 20.4402454, N=10) + getfluxdiagram(sim, 20.4402454) + #analytic jacobian vs. ForwardDiff jacobian t = 20.44002454 y = sol(t) @@ -378,8 +383,7 @@ using DataFrames out = analyzespc(sim, "ethane", 0.01) s = getrxnanalysisstring(sim, out[1]) - @test s == "Analyzing ethane sensitivity to HO2+ethane<=>H2O2+C2H5 at a value of -0.0379814 \n\nKey branching for HO2 \nHO2+HO2<=>O2+H2O2 had a branching ratio of 0.632358 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.358444 \n\nKey branching for ethane \nOH+ethane<=>H2O+C2H5 had a branching ratio of 0.576145 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.328068 \nH+ethane<=>H2+C2H5 had a branching ratio of 0.0313989 \nO2+ethane<=>HO2+C2H5 had a branching ratio of 0.0291454 \nCH3+CH3<=>ethane had a branching ratio of 0.0165147 \nCH3+ethane<=>CH4+C2H5 had a branching ratio of 0.0145334 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 at path branching of 0.919341 \n\n\n" - + @test s == "Analyzing ethane sensitivity to HO2+ethane<=>H2O2+C2H5 at a value of -0.0379814 \n\nKey branching for HO2 \nHO2+HO2<=>O2+H2O2 had a branching ratio of 0.632358 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.358444 \n\nKey branching for ethane \nOH+ethane<=>H2O+C2H5 had a branching ratio of 0.576145 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.328068 \nH+ethane<=>H2+C2H5 had a branching ratio of 0.0313989 \nO2+ethane<=>HO2+C2H5 had a branching ratio of 0.0291454 \nCH3+CH3<=>ethane had a branching ratio of 0.0165147 \nCH3+ethane<=>CH4+C2H5 had a branching ratio of 0.0145334 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 (+) at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 (-) at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 (+) at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 (-) at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 (+) at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 (-) at path branching of 0.919341 \n\n\n" phaseDict = readinput("../src/testing/ethane.rms") spcs = phaseDict["phase"]["Species"] rxns = phaseDict["phase"]["Reactions"] @@ -397,7 +401,7 @@ using DataFrames out = analyzespc(sysim.sims[2], "ethane", 0.01) s = getrxnanalysisstring(sysim.sims[2], out[1]) - @test s == "Analyzing ethane sensitivity to HO2+ethane<=>H2O2+C2H5 at a value of -0.0379814 \n\nKey branching for HO2 \nHO2+HO2<=>O2+H2O2 had a branching ratio of 0.632358 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.358444 \n\nKey branching for ethane \nOH+ethane<=>H2O+C2H5 had a branching ratio of 0.576145 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.328068 \nH+ethane<=>H2+C2H5 had a branching ratio of 0.0313989 \nO2+ethane<=>HO2+C2H5 had a branching ratio of 0.0291454 \nCH3+CH3<=>ethane had a branching ratio of 0.0165147 \nCH3+ethane<=>CH4+C2H5 had a branching ratio of 0.0145334 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 at path branching of 0.919341 \n\n\n" + @test s == "Analyzing ethane sensitivity to HO2+ethane<=>H2O2+C2H5 at a value of -0.0379814 \n\nKey branching for HO2 \nHO2+HO2<=>O2+H2O2 had a branching ratio of 0.632358 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.358444 \n\nKey branching for ethane \nOH+ethane<=>H2O+C2H5 had a branching ratio of 0.576145 \nHO2+ethane<=>H2O2+C2H5 had a branching ratio of 0.328068 \nH+ethane<=>H2+C2H5 had a branching ratio of 0.0313989 \nO2+ethane<=>HO2+C2H5 had a branching ratio of 0.0291454 \nCH3+CH3<=>ethane had a branching ratio of 0.0165147 \nCH3+ethane<=>CH4+C2H5 had a branching ratio of 0.0145334 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 (+) at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 (-) at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 (+) at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 (-) at path branching of 0.919341 \n\nAssociated key reaction path in ethane loss direction \nHO2+ethane<=>H2O2+C2H5 (+) at path branching of 0.328068 \nHO2+C2H4<=>O2+C2H5 (-) at path branching of 0.919341 \n\n\n" end #Parametrized T and P Ideal Gas diff --git a/src/TransitorySensitivities.jl b/src/TransitorySensitivities.jl index 85476b814..5779ded84 100644 --- a/src/TransitorySensitivities.jl +++ b/src/TransitorySensitivities.jl @@ -236,7 +236,7 @@ function transitorysensitivitiesfullexact(sim::Simulation,t;tau=NaN, tspan = (0.0,tau) react = Reactor(sim.domain,sim.sol(t),tspan,sim.interfaces;p=sim.sol.prob.p,forwardsensitivities=true); sol = solve(react.ode,solver,abstol=abstol,reltol=reltol) - dSdt = reduce(hcat,DiffEqSensitivity.extract_local_sensitivities(sol,tau)[2])./tau + dSdt = reduce(hcat,SciMLSensitivity.extract_local_sensitivities(sol,tau)[2])./tau end if normalized @@ -264,7 +264,7 @@ function transitorysensitivitiesfullexact(ssys::SystemSimulation,t;tau=NaN, tspan = (0.0,tau) react = Reactor(ssys.domains,sim.sol(t),tspan,ssys.interfaces;p=ssys.p,forwardsensitivities=true); sol = solve(react.ode,solver,abstol=abstol,reltol=reltol) - dSdt = reduce(hcat,DiffEqSensitivity.extract_local_sensitivities(sol,tau)[2])./tau + dSdt = reduce(hcat,SciMLSensitivity.extract_local_sensitivities(sol,tau)[2])./tau end if normalized @@ -351,7 +351,7 @@ function transitorysensitivitiesparamexact(sim::Simulation,t,ind;tau=NaN, jacparam(u,p,tn) = jacobianp(sol,t+tn,p,ind) odeparam = remake(react.ode,f=fparam,paramjac=jacparam) sol = solve(odeparam,solver,abstol=abstol,reltol=reltol) - dSdt = reduce(hcat,DiffEqSensitivity.extract_local_sensitivities(sol,tau)[2])./tau + dSdt = reduce(hcat,SciMLSensitivity.extract_local_sensitivities(sol,tau)[2])./tau end if normalized @@ -383,7 +383,7 @@ function transitorysensitivitiesparamexact(ssys::SystemSimulation,t,ind;tau=NaN, jacparam(u,p,tn) = jacobianp(sol,t+tn,p,ind) odeparam = remake(react.ode,f=fparam,paramjac=jacparam) sol = solve(odeparam,solver,abstol=abstol,reltol=reltol) - dSdt = reduce(hcat,DiffEqSensitivity.extract_local_sensitivities(sol,tau)[2])./tau + dSdt = reduce(hcat,SciMLSensitivity.extract_local_sensitivities(sol,tau)[2])./tau end if normalized diff --git a/src/fluxdiagrams.jl b/src/fluxdiagrams.jl index 768082acc..9aebb4110 100644 --- a/src/fluxdiagrams.jl +++ b/src/fluxdiagrams.jl @@ -1,4 +1,4 @@ -using PyCall +using PythonCall using SparseArrays using Images using Colors @@ -75,7 +75,7 @@ export drawspecies """ generates and returns the image of a single flux diagram at the given time point -all PyPlot colorscheme names are valid inputs for colorscheme +all PythonPlot colorscheme names are valid inputs for colorscheme """ function getfluxdiagram(bsol,t;centralspecieslist=Array{String,1}(),superimpose=false, maximumnodecount=50, maximumedgecount=50, concentrationtol=1e-6, speciesratetolerance=1e-6, @@ -134,7 +134,7 @@ export getfluxdiagram """ generates a series of flux diagrams at the time points indicated each flux diagram will have the same nodes and edges as determined by the options -all PyPlot colorscheme names are valid inputs for colorscheme +all PythonPlot colorscheme names are valid inputs for colorscheme """ function makefluxdiagrams(bsol,ts;centralspecieslist=Array{String,1}(),superimpose=false, maximumnodecount=50, maximumedgecount=50, concentrationtol=1e-6, speciesratetolerance=1e-6, @@ -343,7 +343,7 @@ function makefluxdiagrams(bsol,ts;centralspecieslist=Array{String,1}(),superimpo end end - graph = pydot.graph_from_dot_data(graph.create_dot(prog="dot"))[1] + graph = pydot.graph_from_dot_data(graph.create_dot(prog="dot").decode("utf-8"))[0] for t in 1:length(ts) slope = -maximumnodepenwidth / log10(concentrationtol) @@ -355,7 +355,7 @@ function makefluxdiagrams(bsol,ts;centralspecieslist=Array{String,1}(),superimpo species_string = string("\"",species.name,"\"") end - node = graph.get_node(species_string)[1] + node = graph.get_node(species_string)[0] concentration = concs[index,t] / maxconcentration if concentration < concentrationtol penwidth = 0.0 @@ -399,7 +399,7 @@ function makefluxdiagrams(bsol,ts;centralspecieslist=Array{String,1}(),superimpo product_string = string("\"",product.name,"\"") end - edge = graph.get_edge(reactant_string,product_string)[1] + edge = graph.get_edge(reactant_string,product_string)[0] speciesrate = speciesrates[reactantindex,productindex,t] / maxspcrate if speciesrate < 0 @@ -494,10 +494,10 @@ end function getcolor(speciesrate,maxspeciesrate,minspeciesrate,colorscheme="viridis") """ gives the color corresponding to the scaled log species rate - for a given PyPlot color scheme + for a given PythonPlot color scheme """ scale = log(maxspeciesrate)-log(minspeciesrate) value = (log(abs(speciesrate))-log(minspeciesrate))/scale - out = PyPlot.get_cmap(colorscheme)(value)[1:3] - return "#"*hex(RGB(out...)) + out = pyconvert(Vector{Float64},PythonPlot.get_cmap(colorscheme)(value)) + return "#"*hex(RGB(out[1:3]...)) end diff --git a/src/rmstest.jl b/src/rmstest.jl index 1ffa8bcce..3db07bef3 100644 --- a/src/rmstest.jl +++ b/src/rmstest.jl @@ -1,21 +1,50 @@ import Logging Logging.disable_logging(Logging.Warn) +ENV["JULIA_CONDAPKG_BACKEND"] = "MicroMamba" +using CondaPkg -using PyCall -const Chem = PyNULL() -const molecule = PyNULL() -const fragment = PyNULL() -const pydot = PyNULL() -copy!(Chem,pyimport_conda("rdkit.Chem","rdkit","rmg")) +packages = keys(CondaPkg.current_packages()) + +if !("rmg" in packages) && !("rmgmolecule" in packages) + @info "missing rmg and rmgmolecule installing rmgmolecule..." + if "python" in packages + py_version = VersionNumber(CondaPkg.current_packages()["python"][:version]) + else + py_version = nothing + end + if py_version === nothing || !(v"3.7" <= py_version && py_version <= v"3.9") + @info "python version was not in 3.7-3.9 changing python version" + CondaPkg.add("python"; version="3.9",resolve=false) + CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541",resolve=false) + CondaPkg.add("matplotlib", channel="conda-forge",resolve=false) + CondaPkg.add("rdkit", channel="conda-forge",resolve=false) + CondaPkg.add("pydot", channel="conda-forge",resolve=false,version=">=2.0") + CondaPkg.resolve() + else + CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541",resolve=false) + CondaPkg.add("matplotlib", channel="conda-forge",resolve=false) + CondaPkg.add("rdkit", channel="conda-forge",resolve=false) + CondaPkg.add("pydot", channel="conda-forge",resolve=false,version=">=2.0") + CondaPkg.resolve() + end +end + +using PythonCall + +const Chem = PythonCall.pynew() +const molecule = PythonCall.pynew() +const fragment = PythonCall.pynew() +const pydot = PythonCall.pynew() + +PythonCall.pycopy!(Chem, pyimport("rdkit.Chem")) try - copy!(molecule, pyimport("rmgpy.molecule")) - copy!(fragment, pyimport("rmgpy.molecule.fragment")) + PythonCall.pycopy!(molecule, pyimport("rmgpy.molecule")) + PythonCall.pycopy!(fragment, pyimport("rmgpy.molecule.fragment")) catch e - copy!(molecule, pyimport_conda("molecule.molecule", "rmgmolecule", "hwpang")) - copy!(fragment, pyimport_conda("molecule.molecule.fragment", "rmgmolecule", "hwpang")) + PythonCall.pycopy!(molecule, pyimport("molecule.molecule")) + PythonCall.pycopy!(fragment, pyimport("molecule.molecule.fragment")) end -copy!(pydot,pyimport_conda("pydot","pydot","rmg")) - +PythonCall.pycopy!(pydot, pyimport("pydot")) include("Constants.jl") include("Tools.jl") diff --git a/src/testing/propane.rms b/src/testing/propane.rms new file mode 100644 index 000000000..57ec3f04b --- /dev/null +++ b/src/testing/propane.rms @@ -0,0 +1,17337 @@ +Phases: +- Species: + - name: H + radicalelectrons: 1 + smiles: '[H]' + thermo: + polys: + - Tmax: 4879.79935843716 + Tmin: 100.0 + coefs: + - 2.500000000525325 + - -3.0168053118223457e-12 + - 3.745821408661492e-15 + - -1.50856878452712e-18 + - 1.8662647138106804e-22 + - 25472.708111779237 + - -0.45956624858598305 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 4879.79935843716 + coefs: + - 4.284610711633441 + - -0.001454946491116745 + - 4.448043060261492e-07 + - -6.043596423527559e-11 + - 3.0792155132960395e-15 + - 23721.582657472245 + - -11.907724066128887 + type: NASApolynomial + type: NASA + type: Species + - name: O + radicalelectrons: 2 + smiles: '[O]' + thermo: + polys: + - Tmax: 4879.79935843716 + Tmin: 100.0 + coefs: + - 2.500000000525325 + - -3.0168053118223457e-12 + - 3.745821408661492e-15 + - -1.50856878452712e-18 + - 1.8662647138106804e-22 + - 29226.721595738298 + - 5.111067701471218 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 4879.79935843716 + coefs: + - 4.284610711633441 + - -0.001454946491116745 + - 4.448043060261492e-07 + - -6.043596423527559e-11 + - 3.0792155132960395e-15 + - 27475.596141431302 + - -6.337090116071687 + type: NASApolynomial + type: NASA + type: Species + - name: OH + radicalelectrons: 1 + smiles: '[OH]' + thermo: + polys: + - Tmax: 1005.2526261617098 + Tmin: 100.0 + coefs: + - 3.4857984589193647 + - 0.0013339358808414907 + - -4.700318999275726e-06 + - 5.643643675269243e-09 + - -2.063113344400356e-12 + - 3411.9569118100476 + - 1.9978673804073286 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1005.2526261617098 + coefs: + - 2.8822414786629347 + - 0.0010387066236587537 + - -2.3566268082378747e-07 + - 1.4025494835845241e-11 + - 6.343698374022428e-16 + - 3669.5647506075493 + - 5.590594860321017 + type: NASApolynomial + type: NASA + type: Species + - name: H2 + radicalelectrons: 0 + smiles: '[H][H]' + thermo: + polys: + - Tmax: 1962.8582767631272 + Tmin: 100.0 + coefs: + - 3.422537741382258 + - 0.00028664650357324706 + - -4.1466341255540583e-07 + - 4.2754228008056013e-10 + - -9.38104762945715e-14 + - -1029.7849205867974 + - -3.863648812092305 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1962.8582767631272 + coefs: + - 2.7421487660459745 + - 0.0005795898742444351 + - 1.9717918882497646e-07 + - -6.410472667823071e-11 + - 4.959687062633969e-15 + - -552.0148636190257 + - 0.4143275796173358 + type: NASApolynomial + type: NASA + type: Species + - name: H2O + radicalelectrons: 0 + smiles: O + thermo: + polys: + - Tmax: 1281.421817698488 + Tmin: 100.0 + coefs: + - 3.9988205748848746 + - -0.000554836391656389 + - 2.767755632300945e-06 + - -1.5566614469625005e-09 + - 3.023337443367886e-13 + - -30274.556905337708 + - -0.030896384208409015 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1281.421817698488 + coefs: + - 3.1956082103044383 + - 0.0019523922534895888 + - -1.6711366050201928e-07 + - -2.9794936995082606e-11 + - 4.451482840568504e-15 + - -30068.704087310907 + - 4.043319743202949 + type: NASApolynomial + type: NASA + type: Species + - name: Ar + radicalelectrons: 0 + smiles: '[Ar]' + thermo: + polys: + - Tmax: 4879.79935843716 + Tmin: 100.0 + coefs: + - 2.500000000525325 + - -3.0168053118223457e-12 + - 3.745821408661492e-15 + - -1.50856878452712e-18 + - 1.8662647138106804e-22 + - -745.0000000527509 + - 4.366303632267545 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 4879.79935843716 + coefs: + - 4.284610711633441 + - -0.001454946491116745 + - 4.448043060261492e-07 + - -6.043596423527559e-11 + - 3.0792155132960395e-15 + - -2496.1254543597483 + - -7.081854185275359 + type: NASApolynomial + type: NASA + type: Species + - name: He + radicalelectrons: 0 + smiles: '[He]' + thermo: + polys: + - Tmax: 4879.79935843716 + Tmin: 100.0 + coefs: + - 2.500000000525325 + - -3.0168053118223457e-12 + - 3.745821408661492e-15 + - -1.50856878452712e-18 + - 1.8662647138106804e-22 + - -745.0000000527509 + - 0.9142215277153828 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 4879.79935843716 + coefs: + - 4.284610711633441 + - -0.001454946491116745 + - 4.448043060261492e-07 + - -6.043596423527559e-11 + - 3.0792155132960395e-15 + - -2496.1254543597483 + - -10.53393628982752 + type: NASApolynomial + type: NASA + type: Species + - name: HO2 + radicalelectrons: 1 + smiles: '[O]O' + thermo: + polys: + - Tmax: 923.9083331805842 + Tmin: 100.0 + coefs: + - 4.029564405933963 + - -0.002639906506658832 + - 1.522323296981161e-05 + - -1.7167423035725762e-08 + - 6.267513229528935e-12 + - 322.6770882725964 + - 4.844263977324834 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 923.9083331805842 + coefs: + - 4.1513193267648925 + - 0.0019114831945021896 + - -4.1128768102445054e-07 + - 6.349892727608365e-11 + - -4.8641188419275036e-15 + - 83.42611763588627 + - 3.0934812052651717 + type: NASApolynomial + type: NASA + type: Species + - name: H2O2 + radicalelectrons: 0 + smiles: OO + thermo: + polys: + - Tmax: 923.2752866882179 + Tmin: 100.0 + coefs: + - 3.7286662825238435 + - 0.004133822246971235 + - 5.6747942263643905e-06 + - -1.018631606942994e-08 + - 4.286006286373331e-12 + - -17696.395741011656 + - 5.359129287217652 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 923.2752866882179 + coefs: + - 4.9515297296944025 + - 0.0035422773352149274 + - -1.0103949245831537e-06 + - 1.6193900716891603e-10 + - -1.1020706446964726e-14 + - -18122.79883487882 + - -1.5291851677688741 + type: NASApolynomial + type: NASA + type: Species + - name: CO + radicalelectrons: 0 + smiles: '[C-]#[O+]' + thermo: + polys: + - Tmax: 1669.917958786854 + Tmin: 100.0 + coefs: + - 3.5970975674479146 + - -0.001024246329963294 + - 2.833385004765974e-06 + - -1.7582709487304573e-09 + - 3.4259232235696224e-13 + - -14343.18993710958 + - 3.458218314539152 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1669.917958786854 + coefs: + - 2.927917200210863 + - 0.0018193606184797287 + - -8.353352787903638e-07 + - 1.512747996464055e-10 + - -9.889147881994892e-15 + - -14292.687223900559 + - 6.511798180719238 + type: NASApolynomial + type: NASA + type: Species + - name: CO2 + radicalelectrons: 0 + smiles: O=C=O + thermo: + polys: + - Tmax: 988.1894413474588 + Tmin: 100.0 + coefs: + - 3.27789891737922 + - 0.002757867652580126 + - 7.127719218740988e-06 + - -1.0785257303648376e-08 + - 4.142190906775295e-12 + - -48475.60299605484 + - 5.9785710438271895 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 988.1894413474588 + coefs: + - 4.55072647740284 + - 0.0029072590166008615 + - -1.1464172415209453e-06 + - 2.2579446911634201e-10 + - -1.6952354740579414e-14 + - -48986.01506882255 + - -1.456698189255001 + type: NASApolynomial + type: NASA + type: Species + - name: HCO + radicalelectrons: 1 + smiles: '[CH]=O' + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: + - 4.23755 + - -0.00332075 + - 1.4003e-05 + - -1.3424e-08 + - 4.37416e-12 + - 3872.41 + - 3.30835 + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: + - 3.92002 + - 0.00252279 + - -6.71004e-07 + - 1.05616e-10 + - -7.43798e-15 + - 3653.43 + - 3.58077 + type: NASApolynomial + type: NASA + type: Species + - name: C(T) + radicalelectrons: 2 + smiles: '[C]' + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: + - 2.55424 + - -0.000321538 + - 7.33792e-07 + - -7.32235e-10 + - 2.66521e-13 + - 85442.7 + - 4.53131 + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: + - 2.60558 + - 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name: CC(C=O)O[O] + radicalelectrons: 1 + smiles: CC(C=O)O[O] + thermo: + polys: + - Tmax: 1260.3089121599298 + Tmin: 100.0 + coefs: + - 1.733240137121031 + - 0.04795943214364085 + - -4.240084671580995e-05 + - 1.9641069448828947e-08 + - -3.700495505311245e-12 + - -16742.78744368668 + - 21.249913417415993 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1260.3089121599298 + coefs: + - 10.804657669629337 + - 0.01916844756860479 + - -8.134394291842474e-06 + - 1.5151830292659986e-09 + - -1.0498442323353864e-13 + - -19029.3536660673 + - -24.613200994303043 + type: NASApolynomial + type: NASA + type: Species + - name: CC=C=O + radicalelectrons: 0 + smiles: CC=C=O + thermo: + polys: + - Tmax: 1106.3688956819021 + Tmin: 100.0 + coefs: + - 3.004964974879766 + - 0.018362215031305994 + - -5.86278062273049e-07 + - -8.199498411687813e-09 + - 3.3864046982515127e-12 + - -9308.278483402853 + - 12.008922213291667 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1106.3688956819021 + coefs: + - 5.962885873415039 + - 0.015031611615521558 + - -6.054098541261383e-06 + - 1.1109754744136723e-09 + - -7.676964475238129e-14 + - -10413.457543794853 + - -4.597034841388513 + type: NASApolynomial + type: NASA + type: Species + - name: '[O]C(=O)O' + radicalelectrons: 1 + smiles: '[O]C(=O)O' + thermo: + polys: + - Tmax: 968.1884284609771 + Tmin: 100.0 + coefs: + - 3.286011725140122 + - 0.009075820770634884 + - 1.535125315680098e-05 + - -2.8637857156823285e-08 + - 1.1971647309372466e-11 + - -45835.09442335472 + - 11.02096438654325 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 968.1884284609771 + coefs: + - 8.686923025238093 + - 0.003225400235617611 + - -1.0907385407797294e-06 + - 2.462953438324692e-10 + - -2.1581928139652965e-14 + - -47652.528409018676 + - -18.845540902329333 + type: NASApolynomial + type: NASA + type: Species + - name: '[CH2]CO' + radicalelectrons: 1 + smiles: '[CH2]CO' + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: + - 4.20954 + - 0.00912965 + - 2.47462e-05 + - -3.92946e-08 + - 1.66541e-11 + - -4915.11 + - 8.30445 + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: + - 7.01349 + - 0.0120204 + - -4.21992e-06 + - 6.70676e-10 + - -3.97135e-14 + - -6161.62 + - -8.62052 + type: NASApolynomial + type: NASA + type: Species + - name: '[O]OCCO' + radicalelectrons: 1 + smiles: '[O]OCCO' + thermo: + polys: + - Tmax: 851.7405600562861 + Tmin: 100.0 + coefs: + - 1.9494919958526729 + - 0.049215764259643746 + - -7.02133443710134e-05 + - 5.936843702329284e-08 + - -2.0061636817722094e-11 + - -23129.280488440832 + - 19.402523185068404 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 851.7405600562861 + coefs: + - 6.019182897801731 + - 0.022561869827038627 + - -9.991768866304042e-06 + - 1.8368439779531079e-09 + - -1.2390506077789514e-13 + - -23548.989457991942 + - 2.027553678077899 + type: NASApolynomial + type: NASA + type: Species + - name: O[CH]COO + radicalelectrons: 1 + smiles: O[CH]COO + thermo: + polys: + - Tmax: 846.762717416779 + Tmin: 100.0 + coefs: + - 1.4425050715717855 + - 0.06123102003569167 + - -9.55796160189627e-05 + - 8.08515142851483e-08 + - -2.68492733593235e-11 + - -19708.958927566182 + - 20.01277095438712 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 846.762717416779 + coefs: + - 8.19714259710594 + - 0.021074565245909654 + - -9.832708883246604e-06 + - 1.837990751424036e-09 + - -1.247098630053535e-13 + - -20557.165859114688 + - -9.704809821542746 + type: NASApolynomial + type: NASA + type: Species + - name: OC1CO1 + radicalelectrons: 0 + smiles: OC1CO1 + thermo: + polys: + - Tmax: 823.1456635189423 + Tmin: 100.0 + coefs: + - 2.9948806898601714 + - 0.014755550914808289 + - 2.686085442643957e-05 + - -5.454713549785798e-08 + - 2.6663860785848243e-11 + - -32097.905362571546 + - 11.635984924202226 + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 823.1456635189423 + coefs: + - 9.620362771330877 + - 0.005446638613149901 + - 2.1178017346162813e-06 + - -7.295818698935083e-10 + - 5.991846715358708e-14 + - -33964.028681068914 + - -23.74850535686529 + type: NASApolynomial + type: NASA + type: Species + - name: C=CO + radicalelectrons: 0 + smiles: C=CO + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: + - 2.28758 + - 0.0197013 + - 1.96383e-06 + - -1.9439e-08 + - 1.02617e-11 + - -16537.3 + - 14.1333 + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: + - 7.49818 + - 0.0103957 + - -3.66891e-06 + - 5.85206e-10 + - -3.47374e-14 + - -18164.3 + - -13.8388 + type: NASApolynomial + type: NASA + type: Species + name: phase +Reactions: +- kinetics: + A: 104000000.00000001 + Ea: 63956.624 + n: 0.0 + type: Arrhenius + products: + - O + - OH + radicalchange: 2 + reactants: + - O2 + - H + type: ElementaryReaction +- kinetics: + arrs: + - A: 3818000.0000000005 + Ea: 33254.432 + n: 0.0 + type: Arrhenius + - A: 879200000.0000001 + Ea: 80207.28 + n: 0.0 + type: Arrhenius + type: MultiArrhenius + products: + - H + - OH + radicalchange: 0 + reactants: + - O + - H2 + type: ElementaryReaction +- kinetics: + A: 216.00000000000003 + Ea: 14351.12 + n: 1.51 + type: Arrhenius + products: + - H + - H2O + radicalchange: 0 + reactants: + - OH + - H2 + type: ElementaryReaction +- kinetics: + A: 0.033400000000000006 + Ea: -8075.12 + n: 2.42 + type: Arrhenius + products: + - O + - H2O + radicalchange: 0 + reactants: + - OH + - OH + type: ElementaryReaction +- kinetics: + arr: + A: 45770000000000.01 + Ea: 436725.92000000004 + n: -1.4 + type: Arrhenius + efficiencies: + Ar: 0.0 + CO: 1.9 + CO2: 3.8 + H2: 2.5 + H2O: 12.0 + He: 0.0 + type: ThirdBody + products: + - H + - H + radicalchange: 2 + reactants: + - H2 + type: ElementaryReaction +- kinetics: + A: 5840000000000.001 + Ea: 436725.92000000004 + n: -1.1 + type: Arrhenius + products: + - Ar + - H + - H + radicalchange: 2 + reactants: + - Ar + - H2 + type: ElementaryReaction +- kinetics: + A: 5840000000000.001 + Ea: 436725.92000000004 + n: -1.1 + type: Arrhenius + products: + - He + - H + - H + radicalchange: 2 + reactants: + - He + - H2 + type: ElementaryReaction +- kinetics: + arr: + A: 6165.000000000001 + Ea: 0.0 + n: -0.5 + type: Arrhenius + efficiencies: + Ar: 0.0 + CO: 1.9 + CO2: 3.8 + H2: 2.5 + H2O: 12.0 + He: 0.0 + type: ThirdBody + products: + - O2 + radicalchange: -4 + reactants: + - O + - O + type: ElementaryReaction +- kinetics: + A: 18.860000000000003 + Ea: -7480.992 + n: 0.0 + type: Arrhenius + products: + - Ar + - O2 + radicalchange: -4 + reactants: + - Ar + - O + - O + type: ElementaryReaction +- kinetics: + A: 18.860000000000003 + Ea: -7480.992 + n: 0.0 + type: Arrhenius + products: + - He + - O2 + radicalchange: -4 + reactants: + - He + - O + - O + type: ElementaryReaction +- kinetics: + arr: + A: 4714000.000000001 + Ea: 0.0 + n: -1.0 + type: Arrhenius + efficiencies: + Ar: 0.75 + CO: 1.9 + CO2: 3.8 + H2: 2.5 + H2O: 12.0 + He: 0.75 + type: ThirdBody + products: + - OH + radicalchange: -2 + reactants: + - O + - H + type: ElementaryReaction +- kinetics: + arr: + A: 6.064000000000001e+21 + Ea: 505385.36000000004 + n: -3.322 + type: Arrhenius + efficiencies: + CO: 1.9 + CO2: 3.8 + H2: 3.0 + H2O: 0.0 + He: 1.1 + N2: 2.0 + O2: 1.5 + type: ThirdBody + products: + - H + - OH + radicalchange: 2 + reactants: + - H2O + type: ElementaryReaction +- kinetics: + A: 1.0060000000000002e+20 + Ea: 502833.12 + n: -2.44 + type: Arrhenius + products: + - H + - OH + - H2O + radicalchange: 2 + reactants: + - H2O + - H2O + type: ElementaryReaction +- kinetics: + T1: 1.0e+30 + T2: 0.0 + T3: 1.0e-30 + a: 0.5 + arrhigh: + A: 4650840.000000001 + Ea: 0.0 + n: 0.44 + type: Arrhenius + arrlow: + A: 636600000.0000001 + Ea: 2195.7632 + n: -1.72 + type: Arrhenius + efficiencies: + Ar: 0.67 + CO: 1.9 + CO2: 3.8 + H2: 2.0 + H2O: 14.0 + He: 0.8 + O2: 0.78 + type: Troe + products: + - HO2 + radicalchange: 0 + reactants: + - O2 + - H + type: ElementaryReaction +- kinetics: + A: 2.7500000000000004 + Ea: -6070.984 + n: 2.09 + type: Arrhenius + products: + - O2 + - H2 + radicalchange: -2 + reactants: + - H + - HO2 + type: ElementaryReaction +- kinetics: + A: 70790000.00000001 + Ea: 1234.28 + n: 0.0 + type: Arrhenius + products: + - OH + - OH + radicalchange: 0 + reactants: + - H + - HO2 + type: ElementaryReaction +- kinetics: + A: 28500.000000000004 + Ea: -3028.92312 + n: 1.0 + type: Arrhenius + products: + - O2 + - OH + radicalchange: -2 + reactants: + - O + - HO2 + type: ElementaryReaction +- kinetics: + A: 28900000.000000004 + Ea: -2079.448 + n: 0.0 + type: Arrhenius + products: + - O2 + - H2O + radicalchange: -2 + reactants: + - OH + - HO2 + type: ElementaryReaction +- kinetics: + arrs: + - A: 420000000.00000006 + Ea: 50132.688 + n: 0.0 + type: Arrhenius + - A: 130000.00000000001 + Ea: -6816.9912 + n: 0.0 + type: Arrhenius + type: MultiArrhenius + products: + - O2 + - H2O2 + radicalchange: -2 + reactants: + - HO2 + - HO2 + type: ElementaryReaction +- kinetics: + T1: 1.0e+30 + T2: 0.0 + T3: 1.0e-30 + a: 0.43 + arrhigh: + A: 2000000000000.0 + Ea: 203965.81600000002 + n: 0.9 + type: Arrhenius + arrlow: + A: 2.4900000000000005e+18 + Ea: 203965.81600000002 + n: -2.3 + type: Arrhenius + efficiencies: + CO: 2.8 + CO2: 1.6 + H2: 3.7 + H2O: 7.5 + H2O2: 7.7 + He: 0.65 + N2: 1.5 + O2: 1.2 + type: Troe + products: + - OH + - OH + radicalchange: 2 + reactants: + - H2O2 + type: ElementaryReaction +- kinetics: + A: 24100000.000000004 + Ea: 16610.48 + n: 0.0 + type: Arrhenius + products: + - OH + - H2O + radicalchange: 0 + reactants: + - H + - H2O2 + type: ElementaryReaction +- kinetics: + A: 48200000.00000001 + Ea: 33262.8 + n: 0.0 + type: Arrhenius + products: + - HO2 + - H2 + radicalchange: 0 + reactants: + - H + - H2O2 + type: ElementaryReaction +- kinetics: + A: 9.55 + Ea: 16610.48 + n: 2.0 + type: Arrhenius + products: + - OH + - HO2 + radicalchange: 0 + reactants: + - O + - H2O2 + type: ElementaryReaction +- kinetics: + arrs: + - A: 1740000.0000000002 + Ea: 1330.512 + n: 0.0 + type: Arrhenius + - A: 75900000.00000001 + Ea: 30417.68 + n: 0.0 + type: Arrhenius + type: MultiArrhenius + products: + - HO2 + - H2O + radicalchange: 0 + reactants: + - OH + - H2O2 + type: ElementaryReaction +- kinetics: + A: 290.00000000000006 + Ea: -669.8584 + n: 1.55 + type: Arrhenius + products: + - O + - H2O + radicalchange: 0 + reactants: + - H + - HO2 + type: ElementaryReaction +- kinetics: + arr: + A: 600.0000000000001 + Ea: -1129.68 + n: 1.25 + type: Arrhenius + efficiencies: {} + type: ThirdBody + products: + - H2O2 + radicalchange: -2 + reactants: + - H + - HO2 + type: ElementaryReaction +- kinetics: + A: 200000.00000000003 + Ea: 211292.0 + n: 0.51 + type: Arrhenius + products: + - O2 + - H2 + radicalchange: -2 + reactants: + - OH + - OH + type: ElementaryReaction +- kinetics: + A: 10700.000000000002 + Ea: 287440.8 + n: 0.97 + type: Arrhenius + products: + - O2 + - H2 + radicalchange: -2 + reactants: + - O + - H2O + type: ElementaryReaction +- kinetics: + A: 843000.0000000001 + Ea: 16610.48 + n: 0.0 + type: Arrhenius + products: + - O2 + - H2O + radicalchange: -2 + reactants: + - O + - H2O2 + type: ElementaryReaction +- kinetics: + arr: + A: 1000.0000000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + efficiencies: {} + type: ThirdBody + products: + - HO2 + radicalchange: -2 + reactants: + - O + - OH + type: ElementaryReaction +- kinetics: + arrhigh: + A: 188000.00000000003 + Ea: 10167.12 + n: 0.0 + type: Arrhenius + arrlow: + A: 1400000000.0000002 + Ea: 23012.0 + n: -2.1 + type: Arrhenius + efficiencies: + Ar: 0.87 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.9 + CO2: 3.8 + H2O: 12.0 + He: 2.5 + type: Lindemann + products: + - CO2 + radicalchange: -2 + reactants: + - O + - CO + type: ElementaryReaction +- kinetics: + A: 1533000.0000000002 + Ea: 199576.80000000002 + n: 0.0 + type: Arrhenius + products: + - O + - CO2 + radicalchange: 2 + reactants: + - O2 + - CO + type: ElementaryReaction +- kinetics: + arrs: + - A: 0.06187000000000001 + Ea: -1489.5040000000001 + n: 2.053 + type: Arrhenius + - A: 5017000.000000001 + Ea: 1389.088 + n: -0.664 + type: Arrhenius + type: MultiArrhenius + products: + - H + - CO2 + radicalchange: 0 + reactants: + - OH + - CO + type: ElementaryReaction +- kinetics: + A: 0.15700000000000003 + Ea: 75077.696 + n: 2.18 + type: Arrhenius + products: + - OH + - CO2 + radicalchange: 0 + reactants: + - HO2 + - CO + type: ElementaryReaction +- kinetics: + arr: + A: 480000000000.00006 + Ea: 74199.056 + n: -1.2 + type: Arrhenius + efficiencies: + Ar: 1.4 + C2H6: 3.0 + CH2O: 3.29 + CH3OH: 3.0 + CH4: 2.6 + CO: 2.4 + CO2: 2.0 + H2: 1.31 + H2O: 15.31 + He: 1.31 + N2: 1.31 + O2: 1.32 + type: ThirdBody + products: + - H + - CO + radicalchange: 0 + reactants: + - HCO + type: ElementaryReaction +- kinetics: + A: 84820000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - CO + radicalchange: -2 + reactants: + - H + - HCO + type: ElementaryReaction +- kinetics: + A: 30100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CO + radicalchange: -2 + reactants: + - O + - HCO + type: ElementaryReaction +- kinetics: + A: 30010000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CO2 + radicalchange: -2 + reactants: + - O + - HCO + type: ElementaryReaction +- kinetics: + A: 119900000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - CO + radicalchange: -2 + reactants: + - OH + - HCO + type: ElementaryReaction +- kinetics: + A: 75620.00000000001 + Ea: -2179.864 + n: 0.521 + type: Arrhenius + products: + - HO2 + - CO + radicalchange: 0 + reactants: + - O2 + - HCO + type: ElementaryReaction +- kinetics: + A: 50000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CO + radicalchange: -2 + reactants: + - OH + - C(T) + type: ElementaryReaction +- kinetics: + A: 66200000.00000001 + Ea: 2661.024 + n: 0.0 + type: Arrhenius + products: + - O + - CO + radicalchange: 0 + reactants: + - O2 + - C(T) + type: ElementaryReaction +- kinetics: + A: 108900000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - C(T) + radicalchange: 0 + reactants: + - H + - CH + type: ElementaryReaction +- kinetics: + A: 57000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CO + radicalchange: -2 + reactants: + - O + - CH + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - HCO + radicalchange: 0 + reactants: + - OH + - CH + type: ElementaryReaction +- kinetics: + A: 161200000.00000003 + Ea: 13890.880000000001 + n: 0.0 + type: Arrhenius + products: + - H + - CH2(T) + radicalchange: 2 + reactants: + - H2 + - CH + type: ElementaryReaction +- kinetics: + T1: 22850.0 + T2: 10350.0 + T3: 152.0 + a: 0.514 + arrhigh: + A: 51300000.00000001 + Ea: 0.0 + n: 0.15 + type: Arrhenius + arrlow: + A: 24300000000.000004 + Ea: 0.0 + n: -1.6 + type: Arrhenius + efficiencies: + Ar: 0.71 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - CH3 + radicalchange: 0 + reactants: + - H2 + - CH + type: ElementaryReaction +- kinetics: + A: 3430000.0000000005 + Ea: -3698.656 + n: 0.0 + type: Arrhenius + products: + - H + - CH2O + radicalchange: 0 + reactants: + - H2O + - CH + type: ElementaryReaction +- kinetics: + A: 184.00000000000003 + Ea: 5020.8 + n: 1.43 + type: Arrhenius + products: + - O + - HCO + radicalchange: 2 + reactants: + - O2 + - CH + type: ElementaryReaction +- kinetics: + A: 278.1 + Ea: 5020.8 + n: 1.43 + type: Arrhenius + products: + - H + - CO2 + radicalchange: 0 + reactants: + - O2 + - CH + type: ElementaryReaction +- kinetics: + A: 184.00000000000003 + Ea: 5020.8 + n: 1.43 + type: Arrhenius + products: + - OH + - CO + radicalchange: 0 + reactants: + - O2 + - CH + type: ElementaryReaction +- kinetics: + A: 278.90000000000003 + Ea: 5020.8 + n: 1.43 + type: Arrhenius + products: + - O + - H + - CO + radicalchange: 2 + reactants: + - O2 + - CH + type: ElementaryReaction +- kinetics: + T1: 90000.0 + T2: 90000.0 + T3: 30.0 + a: 0.4 + arrhigh: + A: 1020000000.0000001 + Ea: 0.0 + n: -0.4 + type: Arrhenius + arrlow: + A: 3260000000000.0005 + Ea: 0.0 + n: -2.5 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - HCCO + radicalchange: 0 + reactants: + - CO + - CH + type: ElementaryReaction +- kinetics: + A: 63.80000000000001 + Ea: -2991.56 + n: 1.51 + type: Arrhenius + products: + - CO + - HCO + radicalchange: 0 + reactants: + - CO2 + - CH + type: ElementaryReaction +- kinetics: + T1: 2811.0 + T2: 9908.0 + T3: 258.0 + a: 0.405 + arrhigh: + A: 21300000.000000004 + Ea: 0.0 + n: 0.32 + type: Arrhenius + arrlow: + A: 1.3900000000000003e+22 + Ea: 30961.600000000002 + n: -5.04 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - CH3 + radicalchange: -2 + reactants: + - H + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 80000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - H + - CO + radicalchange: -2 + reactants: + - O + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 28990000.000000004 + Ea: -677.808 + n: 0.12 + type: Arrhenius + products: + - H + - CH2O + radicalchange: -2 + reactants: + - OH + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 0.8630000000000001 + Ea: 28350.784 + n: 2.02 + type: Arrhenius + products: + - H2O + - CH + radicalchange: -2 + reactants: + - OH + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 20000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CH2O + radicalchange: -2 + reactants: + - HO2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 1.2650000000000001 + Ea: 30250.32 + n: 2.0 + type: Arrhenius + products: + - H + - CH3 + radicalchange: 0 + reactants: + - H2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 2643000.0000000005 + Ea: 4184.0 + n: 0.0 + type: Arrhenius + products: + - H + - OH + - CO + radicalchange: 0 + reactants: + - O2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 1844000.0000000002 + Ea: 4184.0 + n: 0.0 + type: Arrhenius + products: + - H + - H + - CO2 + radicalchange: 0 + reactants: + - O2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 1600000.0000000002 + Ea: 4184.0 + n: 0.0 + type: Arrhenius + products: + - O + - CH2O + radicalchange: 0 + reactants: + - O2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 1836000.0000000002 + Ea: 4184.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - CO2 + radicalchange: -2 + reactants: + - O2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 520000.00000000006 + Ea: 4184.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - CO + radicalchange: -2 + reactants: + - O2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 50000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - C2H + radicalchange: -2 + reactants: + - C(T) + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 40000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - C2H2 + radicalchange: -2 + reactants: + - CH + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 200000000.00000003 + Ea: 45977.976 + n: 0.0 + type: Arrhenius + products: + - H + - H + - C2H2 + radicalchange: -2 + reactants: + - CH2(T) + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 1600000000.0000002 + Ea: 49973.696 + n: 0.0 + type: Arrhenius + products: + - H2 + - H2CC + radicalchange: -4 + reactants: + - CH2(T) + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 12000000.000000002 + Ea: 1970.664 + n: 0.0 + type: Arrhenius + products: + - N2 + - CH2(T) + radicalchange: 2 + reactants: + - N2 + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 9000000.000000002 + Ea: 2510.4 + n: 0.0 + type: Arrhenius + products: + - Ar + - CH2(T) + radicalchange: 2 + reactants: + - Ar + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 6620000.000000001 + Ea: 3158.92 + n: 0.0 + type: Arrhenius + products: + - He + - CH2(T) + radicalchange: 2 + reactants: + - He + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - CH + radicalchange: 0 + reactants: + - H + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - H + - CO + radicalchange: 0 + reactants: + - O + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH2O + radicalchange: 0 + reactants: + - OH + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 82910000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH3 + radicalchange: 2 + reactants: + - H2 + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 31300000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - O2 + - CH2(T) + radicalchange: 2 + reactants: + - O2 + - CH2(S) + type: ElementaryReaction +- kinetics: + T1: 47310.0 + T2: 47110.0 + T3: 943.0 + a: 0.992 + arrhigh: + A: 2940000.0000000005 + Ea: -7937.048000000001 + n: 0.053 + type: Arrhenius + arrlow: + A: 1.6800000000000003e+29 + Ea: 24170.968 + n: -7.192 + type: Arrhenius + efficiencies: + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + type: Troe + products: + - CH3OH + radicalchange: 0 + reactants: + - H2O + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 15100000.000000002 + Ea: -1803.304 + n: 0.0 + type: Arrhenius + products: + - H2O + - CH2(T) + radicalchange: 2 + reactants: + - H2O + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 6670000000000002.0 + Ea: 13807.2 + n: -3.134 + type: Arrhenius + products: + - H2 + - CH2O + radicalchange: 0 + reactants: + - H2O + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 129000000.00000001 + Ea: 0.0 + n: -0.138 + type: Arrhenius + products: + - OH + - CH3O + radicalchange: 2 + reactants: + - H2O2 + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 9000000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH2(T) + radicalchange: 2 + reactants: + - CO + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 13300000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO2 + - CH2(T) + radicalchange: 2 + reactants: + - CO2 + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 6620000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH2O + radicalchange: 0 + reactants: + - CO2 + - CH2(S) + type: ElementaryReaction +- kinetics: + T1: 2755.0 + T2: 6570.0 + T3: 271.0 + a: 0.782 + arrhigh: + A: 191300000.00000003 + Ea: -594.128 + n: -0.033 + type: Arrhenius + arrlow: + A: 4.190000000000001e+22 + Ea: 25639.552 + n: -5.533 + type: Arrhenius + efficiencies: + Ar: 0.79 + C2H6: 3.0 + CH2O: 2.84 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - CH2O + radicalchange: -2 + reactants: + - H + - HCO + type: ElementaryReaction +- kinetics: + T1: 1540.0 + T2: 10300.0 + T3: 197.0 + a: 0.932 + arrhigh: + A: 37000000000000.0 + Ea: 301147.58400000003 + n: 0.0 + type: Arrhenius + arrlow: + A: 4.400000000000001e+32 + Ea: 393296.0 + n: -6.1 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - H2 + - CO + radicalchange: 0 + reactants: + - CH2O + type: ElementaryReaction +- kinetics: + A: 71.49000000000001 + Ea: 11472.528 + n: 1.9 + type: Arrhenius + products: + - H2 + - HCO + radicalchange: 0 + reactants: + - H + - CH2O + type: ElementaryReaction +- kinetics: + A: 424400.00000000006 + Ea: 11556.208 + n: 0.57 + type: Arrhenius + products: + - OH + - HCO + radicalchange: 0 + reactants: + - O + - CH2O + type: ElementaryReaction +- kinetics: + A: 83.38000000000001 + Ea: -4414.12 + n: 1.63 + type: Arrhenius + products: + - H2O + - HCO + radicalchange: 0 + reactants: + - OH + - CH2O + type: ElementaryReaction +- kinetics: + A: 0.32970000000000005 + Ea: 152548.64 + n: 2.5 + type: Arrhenius + products: + - HO2 + - HCO + radicalchange: 2 + reactants: + - O2 + - CH2O + type: ElementaryReaction +- kinetics: + A: 0.07111 + Ea: 42718.64 + n: 2.5 + type: Arrhenius + products: + - H2O2 + - HCO + radicalchange: 0 + reactants: + - HO2 + - CH2O + type: ElementaryReaction +- kinetics: + A: 96400000.00000001 + Ea: -2163.128 + n: 0.0 + type: Arrhenius + products: + - H + - CH2CO + radicalchange: 0 + reactants: + - CH + - CH2O + type: ElementaryReaction +- kinetics: + A: 7.400000000000001e-08 + Ea: 4686.08 + n: 4.21 + type: Arrhenius + products: + - HCO + - CH3 + radicalchange: 0 + reactants: + - CH2(T) + - CH2O + type: ElementaryReaction +- kinetics: + A: 13300000.000000002 + Ea: -2301.2000000000003 + n: 0.0 + type: Arrhenius + products: + - HCO + - CH3 + radicalchange: 2 + reactants: + - CH2(S) + - CH2O + type: ElementaryReaction +- kinetics: + A: 0.005400000000000001 + Ea: 24526.608 + n: 2.81 + type: Arrhenius + products: + - HCO + - C2H2 + radicalchange: 0 + reactants: + - CH2O + - C2H + type: ElementaryReaction +- kinetics: + A: 0.005400000000000001 + Ea: 24526.608 + n: 2.81 + type: Arrhenius + products: + - HCO + - C2H4 + radicalchange: 0 + reactants: + - CH2O + - C2H3 + type: ElementaryReaction +- kinetics: + T1: 33.1 + T2: 90000.0 + T3: 1801.0 + a: 0.124 + arrhigh: + A: 180100000.00000003 + Ea: 0.0 + n: 0.0 + type: Arrhenius + arrlow: + A: 7930000000000.002 + Ea: 0.0 + n: -2.17 + type: Arrhenius + efficiencies: + Ar: 0.36 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 0.89 + CO2: 2.0 + H2O: 3.42 + He: 0.42 + N2: 0.59 + O2: 0.59 + type: Troe + products: + - CH4 + radicalchange: -2 + reactants: + - H + - CH3 + type: ElementaryReaction +- kinetics: + A: 57220000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH2O + radicalchange: -2 + reactants: + - O + - CH3 + type: ElementaryReaction +- kinetics: + A: 23840000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - H2 + - CO + radicalchange: -2 + reactants: + - O + - CH3 + type: ElementaryReaction +- kinetics: + T1: 1675.0 + T2: 4530.0 + T3: 156.0 + a: 0.1855 + arrhigh: + A: 62100000.00000001 + Ea: -138.072 + n: -0.018 + type: Arrhenius + arrlow: + A: 7.240000000000001e+24 + Ea: 13497.584 + n: -6.0 + type: Arrhenius + efficiencies: + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + type: Troe + products: + - CH3OH + radicalchange: -2 + reactants: + - OH + - CH3 + type: ElementaryReaction +- kinetics: + A: 0.044640000000000006 + Ea: 16727.632 + n: 2.57 + type: Arrhenius + products: + - H2O + - CH2(T) + radicalchange: 0 + reactants: + - OH + - CH3 + type: ElementaryReaction +- kinetics: + A: 7810000000.000001 + Ea: 2284.464 + n: -0.91 + type: Arrhenius + products: + - H2O + - CH2(S) + radicalchange: -2 + reactants: + - OH + - CH3 + type: ElementaryReaction +- kinetics: + A: 2735.0000000000005 + Ea: -9108.568000000001 + n: 0.734 + type: Arrhenius + products: + - H2 + - CH2O + radicalchange: -2 + reactants: + - OH + - CH3 + type: ElementaryReaction +- kinetics: + A: 0.1269 + Ea: -12644.048 + n: 2.228 + type: Arrhenius + products: + - O2 + - CH4 + radicalchange: -2 + reactants: + - HO2 + - CH3 + type: ElementaryReaction +- kinetics: + A: 8821000.000000002 + Ea: -2468.56 + n: 0.0 + type: Arrhenius + products: + - OH + - CH3O + radicalchange: 0 + reactants: + - HO2 + - CH3 + type: ElementaryReaction +- kinetics: + A: 8104000.000000001 + Ea: 118394.648 + n: 0.0 + type: Arrhenius + products: + - O + - CH3O + radicalchange: 2 + reactants: + - O2 + - CH3 + type: ElementaryReaction +- kinetics: + A: 9.977000000000002e-05 + Ea: 40869.312 + n: 2.86 + type: Arrhenius + products: + - OH + - CH2O + radicalchange: 0 + reactants: + - O2 + - CH3 + type: ElementaryReaction +- kinetics: + A: 50000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - C2H2 + radicalchange: -2 + reactants: + - C(T) + - CH3 + type: ElementaryReaction +- kinetics: + A: 30620000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - C2H3 + radicalchange: 0 + reactants: + - CH + - CH3 + type: ElementaryReaction +- kinetics: + A: 98240000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - C2H4 + radicalchange: -2 + reactants: + - CH2(T) + - CH3 + type: ElementaryReaction +- kinetics: + A: 14000000.000000002 + Ea: -2079.448 + n: 0.0 + type: Arrhenius + products: + - H + - C2H4 + radicalchange: 0 + reactants: + - CH2(S) + - CH3 + type: ElementaryReaction +- kinetics: + T1: 1038.0 + T2: 4970.0 + T3: 151.0 + a: 0.5325 + arrhigh: + A: 18440000000.000004 + Ea: 2594.08 + n: -0.97 + type: Arrhenius + arrlow: + A: 1.7700000000000005e+38 + Ea: 26024.48 + n: -9.67 + type: Arrhenius + efficiencies: + Ar: 0.69 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 1.99 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - C2H6 + radicalchange: -2 + reactants: + - CH3 + - CH3 + type: ElementaryReaction +- kinetics: + A: 7621000.000000001 + Ea: 44350.4 + n: 0.1 + type: Arrhenius + products: + - H + - C2H5 + radicalchange: 0 + reactants: + - CH3 + - CH3 + type: ElementaryReaction +- kinetics: + A: 5300000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH4 + radicalchange: -2 + reactants: + - HCO + - CH3 + type: ElementaryReaction +- kinetics: + A: 3.2130000000000006e-05 + Ea: 18033.04 + n: 3.36 + type: Arrhenius + products: + - HCO + - CH4 + radicalchange: 0 + reactants: + - CH2O + - CH3 + type: ElementaryReaction +- kinetics: + T1: 1000.0 + T2: 2339.0 + T3: 28.0 + a: 0.341 + arrhigh: + A: 11300000000.0 + Ea: 100729.8 + n: 1.21 + type: Arrhenius + arrlow: + A: 60200000000.00001 + Ea: 75412.416 + n: -0.547 + type: Arrhenius + efficiencies: + Ar: 0.85 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 + He: 0.67 + type: Troe + products: + - H + - CH2O + radicalchange: 0 + reactants: + - CH3O + type: ElementaryReaction +- kinetics: + T1: 41490.0 + T2: 3980.0 + T3: 37050.0 + a: 0.684 + arrhigh: + A: 244000.00000000003 + Ea: 0.0 + n: 0.76 + type: Arrhenius + arrlow: + A: 6.700000000000002e+28 + Ea: 38396.568 + n: -7.38 + type: Arrhenius + efficiencies: + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + type: Troe + products: + - CH3OH + radicalchange: -2 + reactants: + - H + - CH3O + type: ElementaryReaction +- kinetics: + A: 12.900000000000002 + Ea: -2941.3520000000003 + n: 1.82 + type: Arrhenius + products: + - H + - CH2OH + radicalchange: 0 + reactants: + - H + - CH3O + type: ElementaryReaction +- kinetics: + A: 37900000.00000001 + Ea: 2493.664 + n: 0.0 + type: Arrhenius + products: + - H2 + - CH2O + radicalchange: -2 + reactants: + - H + - CH3O + type: ElementaryReaction +- kinetics: + A: 388000000.00000006 + Ea: -108.784 + n: -0.264 + type: Arrhenius + products: + - OH + - CH3 + radicalchange: 0 + reactants: + - H + - CH3O + type: ElementaryReaction +- kinetics: + A: 197000.00000000003 + Ea: 1016.712 + n: 0.414 + type: Arrhenius + products: + - H2O + - CH2(S) + radicalchange: -2 + reactants: + - H + - CH3O + type: ElementaryReaction +- kinetics: + A: 3780000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CH2O + radicalchange: -2 + reactants: + - O + - CH3O + type: ElementaryReaction +- kinetics: + A: 18100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - CH2O + radicalchange: -2 + reactants: + - OH + - CH3O + type: ElementaryReaction +- kinetics: + A: 63200.00000000001 + Ea: 10890.952000000001 + n: 0.0 + type: Arrhenius + products: + - HO2 + - CH2O + radicalchange: 0 + reactants: + - O2 + - CH3O + type: ElementaryReaction +- kinetics: + A: 24000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH4 + radicalchange: -2 + reactants: + - CH3 + - CH3O + type: ElementaryReaction +- kinetics: + A: 6000000.000000001 + Ea: 46024.0 + n: 0.0 + type: Arrhenius + products: + - CO2 + - CH3 + radicalchange: 0 + reactants: + - CO + - CH3O + type: ElementaryReaction +- kinetics: + T1: 600.0 + T2: 2780.0 + T3: 50.0 + a: 0.001 + arrhigh: + A: 73700000000.0 + Ea: 165602.72 + n: 0.811 + type: Arrhenius + arrlow: + A: 30100000.000000004 + Ea: 72090.32 + n: 0.184 + type: Arrhenius + efficiencies: + Ar: 0.85 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 5.97 + He: 0.67 + type: Troe + products: + - H + - CH2O + radicalchange: 0 + reactants: + - CH2OH + type: ElementaryReaction +- kinetics: + T1: 41490.0 + T2: 3980.0 + T3: 37050.0 + a: 0.684 + arrhigh: + A: 66700.00000000001 + Ea: 0.0 + n: 0.96 + type: Arrhenius + arrlow: + A: 1.3400000000000004e+29 + Ea: 38396.568 + n: -7.38 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - CH3OH + radicalchange: -2 + reactants: + - H + - CH2OH + type: ElementaryReaction +- kinetics: + A: 24400000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - CH2O + radicalchange: -2 + reactants: + - H + - CH2OH + type: ElementaryReaction +- kinetics: + A: 20060000.000000004 + Ea: -1008.344 + n: 0.198 + type: Arrhenius + products: + - OH + - CH3 + radicalchange: 0 + reactants: + - H + - CH2OH + type: ElementaryReaction +- kinetics: + A: 128000.00000000001 + Ea: 899.5600000000001 + n: 0.516 + type: Arrhenius + products: + - H2O + - CH2(S) + radicalchange: -2 + reactants: + - H + - CH2OH + type: ElementaryReaction +- kinetics: + A: 90300000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CH2O + radicalchange: -2 + reactants: + - O + - CH2OH + type: ElementaryReaction +- kinetics: + A: 24100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - CH2O + radicalchange: -2 + reactants: + - OH + - CH2OH + type: ElementaryReaction +- kinetics: + A: 72980000.00000001 + Ea: 15631.424 + n: 0.0 + type: Arrhenius + products: + - HO2 + - CH2O + radicalchange: 0 + reactants: + - O2 + - CH2OH + type: ElementaryReaction +- kinetics: + A: 24000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH4 + radicalchange: -2 + reactants: + - CH3 + - CH2OH + type: ElementaryReaction +- kinetics: + A: 0.4781000000000001 + Ea: 40116.192 + n: 2.5 + type: Arrhenius + products: + - H2 + - CH3 + radicalchange: 0 + reactants: + - H + - CH4 + type: ElementaryReaction +- kinetics: + A: 678.6000000000001 + Ea: 35501.24 + n: 1.56 + type: Arrhenius + products: + - OH + - CH3 + radicalchange: 0 + reactants: + - O + - CH4 + type: ElementaryReaction +- kinetics: + A: 0.9839000000000002 + Ea: 10234.064 + n: 2.182 + type: Arrhenius + products: + - H2O + - CH3 + radicalchange: 0 + reactants: + - OH + - CH4 + type: ElementaryReaction +- kinetics: + A: 0.04778000000000001 + Ea: 87864.0 + n: 2.5 + type: Arrhenius + products: + - H2O2 + - CH3 + radicalchange: 0 + reactants: + - HO2 + - CH4 + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: -1661.048 + n: 0.0 + type: Arrhenius + products: + - H + - C2H4 + radicalchange: 0 + reactants: + - CH + - CH4 + type: ElementaryReaction +- kinetics: + A: 2.4830000000000005 + Ea: 34601.68 + n: 2.0 + type: Arrhenius + products: + - CH3 + - CH3 + radicalchange: 0 + reactants: + - CH2(T) + - CH4 + type: ElementaryReaction +- kinetics: + A: 18670000.000000004 + Ea: -2079.448 + n: 0.0 + type: Arrhenius + products: + - CH3 + - CH3 + radicalchange: 2 + reactants: + - CH2(S) + - CH4 + type: ElementaryReaction +- kinetics: + A: 13000000.000000002 + Ea: 2510.4 + n: 0.0 + type: Arrhenius + products: + - CH3 + - C2H2 + radicalchange: 0 + reactants: + - CH4 + - C2H + type: ElementaryReaction +- kinetics: + A: 1.5500000000000003 + Ea: 24735.808 + n: 2.351 + type: Arrhenius + products: + - H2 + - CH2OH + radicalchange: 0 + reactants: + - H + - CH3OH + type: ElementaryReaction +- kinetics: + A: 5.490000000000001 + Ea: 46584.656 + n: 2.147 + type: Arrhenius + products: + - H2 + - CH3O + radicalchange: 0 + reactants: + - H + - CH3OH + type: ElementaryReaction +- kinetics: + A: 24700000.000000004 + Ea: 22200.304 + n: 0.0 + type: Arrhenius + products: + - OH + - CH2OH + radicalchange: 0 + reactants: + - O + - CH3OH + type: ElementaryReaction +- kinetics: + A: 8200000.000000001 + Ea: 37823.36 + n: 0.0 + type: Arrhenius + products: + - OH + - CH3O + radicalchange: 0 + reactants: + - O + - CH3OH + type: ElementaryReaction +- kinetics: + A: 0.14200000000000002 + Ea: -4038.3968000000004 + n: 2.37 + type: Arrhenius + products: + - H2O + - CH2OH + radicalchange: 0 + reactants: + - OH + - CH3OH + type: ElementaryReaction +- kinetics: + A: 0.016000000000000004 + Ea: 223.00719999999998 + n: 2.7 + type: Arrhenius + products: + - H2O + - CH3O + radicalchange: 0 + reactants: + - OH + - CH3OH + type: ElementaryReaction +- kinetics: + A: 0.35800000000000004 + Ea: 178907.84 + n: 2.27 + type: Arrhenius + products: + - HO2 + - CH2OH + radicalchange: 2 + reactants: + - O2 + - CH3OH + type: ElementaryReaction +- kinetics: + A: 2.28e-11 + Ea: 42731.192 + n: 5.06 + type: Arrhenius + products: + - H2O2 + - CH2OH + radicalchange: 0 + reactants: + - HO2 + - CH3OH + type: ElementaryReaction +- kinetics: + A: 3.340000000000001e-08 + Ea: 67918.872 + n: 4.12 + type: Arrhenius + products: + - H2O2 + - CH3O + radicalchange: 0 + reactants: + - HO2 + - CH3OH + type: ElementaryReaction +- kinetics: + A: 9040000000000.002 + Ea: 0.0 + n: -1.93 + type: Arrhenius + products: + - CH2O + - CH3 + radicalchange: 0 + reactants: + - CH + - CH3OH + type: ElementaryReaction +- kinetics: + A: 3.2000000000000005e-05 + Ea: 30020.2 + n: 3.2 + type: Arrhenius + products: + - CH3 + - CH2OH + radicalchange: 0 + reactants: + - CH2(T) + - CH3OH + type: ElementaryReaction +- kinetics: + A: 1.4500000000000002e-05 + Ea: 29036.960000000003 + n: 3.1 + type: Arrhenius + products: + - CH3 + - CH3O + radicalchange: 0 + reactants: + - CH2(T) + - CH3OH + type: ElementaryReaction +- kinetics: + A: 7000000.000000001 + Ea: -2301.2000000000003 + n: 0.0 + type: Arrhenius + products: + - CH3 + - CH3O + radicalchange: 2 + reactants: + - CH2(S) + - CH3OH + type: ElementaryReaction +- kinetics: + A: 20000000.000000004 + Ea: -2301.2000000000003 + n: 0.0 + type: Arrhenius + products: + - CH3 + - CH2OH + radicalchange: 2 + reactants: + - CH2(S) + - CH3OH + type: ElementaryReaction +- kinetics: + A: 0.0006650000000000001 + Ea: 36484.48 + n: 3.03 + type: Arrhenius + products: + - CH2OH + - CH4 + radicalchange: 0 + reactants: + - CH3 + - CH3OH + type: ElementaryReaction +- kinetics: + A: 0.021500000000000005 + Ea: 36442.64 + n: 2.27 + type: Arrhenius + products: + - CH3O + - CH4 + radicalchange: 0 + reactants: + - CH3 + - CH3OH + type: ElementaryReaction +- kinetics: + A: 6000000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2OH + - C2H2 + radicalchange: 0 + reactants: + - CH3OH + - C2H + type: ElementaryReaction +- kinetics: + A: 1200000.0000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3O + - C2H2 + radicalchange: 0 + reactants: + - CH3OH + - C2H + type: ElementaryReaction +- kinetics: + A: 3.2000000000000005e-05 + Ea: 30020.2 + n: 3.2 + type: Arrhenius + products: + - CH2OH + - C2H4 + radicalchange: 0 + reactants: + - CH3OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 1.4500000000000002e-05 + Ea: 29036.960000000003 + n: 3.1 + type: Arrhenius + products: + - CH3O + - C2H4 + radicalchange: 0 + reactants: + - CH3OH + - C2H3 + type: ElementaryReaction +- kinetics: + T1: 1315.0 + T2: 5566.0 + T3: 132.0 + a: 0.646 + arrhigh: + A: 22500000.000000004 + Ea: 0.0 + n: 0.32 + type: Arrhenius + arrlow: + A: 3.750000000000001e+21 + Ea: 7949.6 + n: -4.8 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - C2H2 + radicalchange: -2 + reactants: + - H + - C2H + type: ElementaryReaction +- kinetics: + A: 54000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH + radicalchange: -2 + reactants: + - O + - C2H + type: ElementaryReaction +- kinetics: + A: 20000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - HCCO + radicalchange: 0 + reactants: + - OH + - C2H + type: ElementaryReaction +- kinetics: + A: 2.1100000000000003 + Ea: 3690.288 + n: 2.32 + type: Arrhenius + products: + - H + - C2H2 + radicalchange: 0 + reactants: + - H2 + - C2H + type: ElementaryReaction +- kinetics: + A: 163000000.00000003 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - CO + - HCO + radicalchange: 0 + reactants: + - O2 + - C2H + type: ElementaryReaction +- kinetics: + A: 132000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH2(S) + radicalchange: -2 + reactants: + - H + - HCCO + type: ElementaryReaction +- kinetics: + A: 173000000.00000003 + Ea: 0.0 + n: -0.112 + type: Arrhenius + products: + - H + - CO + - CO + radicalchange: -2 + reactants: + - O + - HCCO + type: ElementaryReaction +- kinetics: + A: 29500000.000000004 + Ea: 4656.792 + n: 0.0 + type: Arrhenius + products: + - CO2 + - CH + radicalchange: -2 + reactants: + - O + - HCCO + type: ElementaryReaction +- kinetics: + A: 1567000.0000000002 + Ea: 3573.136 + n: 0.0 + type: Arrhenius + products: + - OH + - CO + - CO + radicalchange: 0 + reactants: + - O2 + - HCCO + type: ElementaryReaction +- kinetics: + A: 50000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - C2H2 + radicalchange: -2 + reactants: + - CH + - HCCO + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - C2H3 + radicalchange: -2 + reactants: + - CH2(T) + - HCCO + type: ElementaryReaction +- kinetics: + A: 10000000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CO + - C2H2 + radicalchange: -2 + reactants: + - HCCO + - HCCO + type: ElementaryReaction +- kinetics: + arrhigh: + A: 800000000000000.0 + Ea: 212338.0 + n: -0.52 + type: Arrhenius + arrlow: + A: 2450000000.0000005 + Ea: 207944.80000000002 + n: -0.64 + type: Arrhenius + efficiencies: + Ar: 0.69 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Lindemann + products: + - H2CC + radicalchange: 0 + reactants: + - C2H2 + type: ElementaryReaction +- kinetics: + T1: 1043.0 + T2: 2341.0 + T3: 10.7 + a: 0.215 + arrhigh: + A: 554.0000000000001 + Ea: 8769.664 + n: 1.64 + type: Arrhenius + arrlow: + A: 3630000000000000.5 + Ea: 3543.848 + n: -3.38 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - C2H3 + radicalchange: 0 + reactants: + - H + - C2H2 + type: ElementaryReaction +- kinetics: + A: 867.9000000000001 + Ea: 9229.904 + n: 1.4 + type: Arrhenius + products: + - H + - HCCO + radicalchange: 0 + reactants: + - O + - C2H2 + type: ElementaryReaction +- kinetics: + A: 230.40000000000003 + Ea: 9229.904 + n: 1.4 + type: Arrhenius + products: + - CO + - CH2(T) + radicalchange: 0 + reactants: + - O + - C2H2 + type: ElementaryReaction +- kinetics: + A: 8.670000000000001e-07 + Ea: -9916.08 + n: 3.566 + type: Arrhenius + products: + - H + - CH2CO + radicalchange: 0 + reactants: + - OH + - C2H2 + type: ElementaryReaction +- kinetics: + A: 2.6300000000000003 + Ea: 71379.04000000001 + n: 2.14 + type: Arrhenius + products: + - H2O + - C2H + radicalchange: 0 + reactants: + - OH + - C2H2 + type: ElementaryReaction +- kinetics: + A: 0.6140000000000001 + Ea: -3058.504 + n: 1.62 + type: Arrhenius + products: + - CO + - CH3 + radicalchange: 0 + reactants: + - OH + - C2H2 + type: ElementaryReaction +- kinetics: + A: 50000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - C2H2 + radicalchange: 0 + reactants: + - H + - H2CC + type: ElementaryReaction +- kinetics: + A: 20000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH2CO + radicalchange: 0 + reactants: + - OH + - H2CC + type: ElementaryReaction +- kinetics: + A: 11240000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - HCO + - HCO + radicalchange: 2 + reactants: + - O2 + - H2CC + type: ElementaryReaction +- kinetics: + T1: 1226.0 + T2: 5185.0 + T3: 275.0 + a: 0.591 + arrhigh: + A: 810000.0000000001 + Ea: 18869.84 + n: 0.5 + type: Arrhenius + arrlow: + A: 2.6900000000000005e+21 + Ea: 29685.48 + n: -5.11 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - CH2CO + radicalchange: -2 + reactants: + - CO + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 42.00000000000001 + Ea: 49580.4 + n: 1.9 + type: Arrhenius + products: + - H2 + - HCCO + radicalchange: 0 + reactants: + - H + - CH2CO + type: ElementaryReaction +- kinetics: + A: 767.6000000000001 + Ea: 11631.52 + n: 1.45 + type: Arrhenius + products: + - CO + - CH3 + radicalchange: 0 + reactants: + - H + - CH2CO + type: ElementaryReaction +- kinetics: + A: 10000000.000000002 + Ea: 43095.200000000004 + n: 0.0 + type: Arrhenius + products: + - OH + - HCCO + radicalchange: 0 + reactants: + - O + - CH2CO + type: ElementaryReaction +- kinetics: + A: 1080000.0000000002 + Ea: 5652.584 + n: 0.0 + type: Arrhenius + products: + - CO2 + - CH2(T) + radicalchange: 0 + reactants: + - O + - CH2CO + type: ElementaryReaction +- kinetics: + A: 361000.00000000006 + Ea: 5652.584 + n: 0.0 + type: Arrhenius + products: + - HCO + - HCO + radicalchange: 0 + reactants: + - O + - CH2CO + type: ElementaryReaction +- kinetics: + A: 361000.00000000006 + Ea: 5652.584 + n: 0.0 + type: Arrhenius + products: + - CO + - CH2O + radicalchange: -2 + reactants: + - O + - CH2CO + type: ElementaryReaction +- kinetics: + A: 0.011200000000000002 + Ea: 9288.48 + n: 2.74 + type: Arrhenius + products: + - H2O + - HCCO + radicalchange: 0 + reactants: + - OH + - CH2CO + type: ElementaryReaction +- kinetics: + A: 680000.0000000001 + Ea: -4238.392 + n: 0.0 + type: Arrhenius + products: + - CO2 + - CH3 + radicalchange: 0 + reactants: + - OH + - CH2CO + type: ElementaryReaction +- kinetics: + A: 1010000.0000000001 + Ea: -4238.392 + n: 0.0 + type: Arrhenius + products: + - CO + - CH2OH + radicalchange: 0 + reactants: + - OH + - CH2CO + type: ElementaryReaction +- kinetics: + A: 145000000.00000003 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - C2H3 + radicalchange: 0 + reactants: + - CH + - CH2CO + type: ElementaryReaction +- kinetics: + T1: 2663.0 + T2: 6095.0 + T3: 207.5 + a: 0.782 + arrhigh: + A: 38800000.00000001 + Ea: 0.0 + n: 0.2 + type: Arrhenius + arrlow: + A: 1.4000000000000003e+18 + Ea: 13890.880000000001 + n: -3.86 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - C2H4 + radicalchange: -2 + reactants: + - H + - C2H3 + type: ElementaryReaction +- kinetics: + A: 1210000.0000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - C2H2 + radicalchange: -2 + reactants: + - H + - C2H3 + type: ElementaryReaction +- kinetics: + A: 48930000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - H2CC + radicalchange: -2 + reactants: + - H + - C2H3 + type: ElementaryReaction +- kinetics: + A: 30100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH2CO + radicalchange: -2 + reactants: + - O + - C2H3 + type: ElementaryReaction +- kinetics: + A: 21000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - C2H2 + radicalchange: -2 + reactants: + - OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 6000000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - HCO + - CH3 + radicalchange: 0 + reactants: + - OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 3000000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH3CO + radicalchange: 0 + reactants: + - OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 3936000000.0000005 + Ea: 2426.7200000000003 + n: -0.959 + type: Arrhenius + products: + - HCO + - CH2O + radicalchange: 0 + reactants: + - O2 + - C2H3 + type: ElementaryReaction +- kinetics: + A: 1849.0000000000002 + Ea: 945.5840000000001 + n: 0.923 + type: Arrhenius + products: + - O + - CH2CHO + radicalchange: 2 + reactants: + - O2 + - C2H3 + type: ElementaryReaction +- kinetics: + A: 4.4000000000000006e-05 + Ea: 778.224 + n: 2.95 + type: Arrhenius + products: + - HO2 + - C2H2 + radicalchange: 0 + reactants: + - O2 + - C2H3 + type: ElementaryReaction +- kinetics: + A: 9000000.000000002 + Ea: -3200.76 + n: 0.0 + type: Arrhenius + products: + - CH4 + - C2H2 + radicalchange: -2 + reactants: + - CH3 + - C2H3 + type: ElementaryReaction +- kinetics: + T1: 50000.0 + T2: 34204.0 + T3: 100.0 + a: 0.796 + arrhigh: + A: 1430000000000000.0 + Ea: 190815.50400000002 + n: -0.15 + type: Arrhenius + arrlow: + A: 2.4400000000000006e+23 + Ea: 182326.168 + n: -3.79 + type: Arrhenius + efficiencies: + C2H2: 3.0 + C2H4: 3.0 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 + type: Troe + products: + - H + - CH2CO + radicalchange: 0 + reactants: + - CH2CHO + type: ElementaryReaction +- kinetics: + T1: 2032.0 + T2: 111702.0 + T3: 199.0 + a: 0.211 + arrhigh: + A: 2930000000000.0 + Ea: 168723.984 + n: 0.29 + type: Arrhenius + arrlow: + A: 2.3400000000000003e+21 + Ea: 139933.88 + n: -3.18 + type: Arrhenius + efficiencies: + C2H2: 3.0 + C2H4: 3.0 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 + type: Troe + products: + - CO + - CH3 + radicalchange: 0 + reactants: + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 22000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - HCO + - CH3 + radicalchange: 0 + reactants: + - H + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 11000000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - CH2CO + radicalchange: -2 + reactants: + - H + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 22000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH3CO + radicalchange: 0 + reactants: + - H + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 158000000.00000003 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CO2 + - CH2(T) + radicalchange: 0 + reactants: + - O + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 12000000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - CH2CO + radicalchange: -2 + reactants: + - OH + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 30100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - HCO + - CH2OH + radicalchange: 0 + reactants: + - OH + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 23000.000000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CO + - CH2O + radicalchange: 0 + reactants: + - O2 + - CH2CHO + type: ElementaryReaction +- kinetics: + T1: 50000.0 + T2: 16935.0 + T3: 122.0 + a: 0.36 + arrhigh: + A: 1070000000000.0 + Ea: 70688.68000000001 + n: 0.63 + type: Arrhenius + arrlow: + A: 5650000000000.001 + Ea: 61023.64 + n: -0.97 + type: Arrhenius + efficiencies: + C2H2: 3.0 + C2H4: 3.0 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 + type: Troe + products: + - CO + - CH3 + radicalchange: 0 + reactants: + - CH3CO + type: ElementaryReaction +- kinetics: + T1: 2900.0 + T2: 5132.0 + T3: 2900.0 + a: 1.0 + arrhigh: + A: 96000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + arrlow: + A: 3.850000000000001e+32 + Ea: 23012.0 + n: -8.569 + type: Arrhenius + efficiencies: + C2H2: 3.0 + C2H4: 3.0 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 + type: Troe + products: + - CH3CHO + radicalchange: -2 + reactants: + - H + - CH3CO + type: ElementaryReaction +- kinetics: + A: 96000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - HCO + - CH3 + radicalchange: 0 + reactants: + - H + - CH3CO + type: ElementaryReaction +- kinetics: + A: 52700000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CH2CO + radicalchange: -2 + reactants: + - O + - CH3CO + type: ElementaryReaction +- kinetics: + A: 158000000.00000003 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO2 + - CH3 + radicalchange: -2 + reactants: + - O + - CH3CO + type: ElementaryReaction +- kinetics: + A: 12000000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - CH2CO + radicalchange: -2 + reactants: + - OH + - CH3CO + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CO + - CH3 + radicalchange: 0 + reactants: + - OH + - CH3CO + type: ElementaryReaction +- kinetics: + A: 30000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - CO2 + - CH3 + radicalchange: 0 + reactants: + - HO2 + - CH3CO + type: ElementaryReaction +- kinetics: + A: 23000.000000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - HO2 + - CH2CO + radicalchange: 0 + reactants: + - O2 + - CH3CO + type: ElementaryReaction +- kinetics: + A: 6080000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH4 + - CH2CO + radicalchange: -2 + reactants: + - CH3 + - CH3CO + type: ElementaryReaction +- kinetics: + arrhigh: + A: 5.44e+21 + Ea: 361346.976 + n: -1.74 + type: Arrhenius + arrlow: + A: 2.2900000000000006e+52 + Ea: 401337.64800000004 + n: -11.3 + type: Arrhenius + efficiencies: + C2H2: 3.0 + C2H4: 3.0 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 + type: Lindemann + products: + - CO + - CH4 + radicalchange: 0 + reactants: + - CH3CHO + type: ElementaryReaction +- kinetics: + arrhigh: + A: 2.18e+22 + Ea: 361346.976 + n: -1.74 + type: Arrhenius + arrlow: + A: 9.150000000000002e+52 + Ea: 401337.64800000004 + n: -11.3 + type: Arrhenius + efficiencies: + C2H2: 3.0 + C2H4: 3.0 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2: 2.0 + H2O: 6.0 + type: Lindemann + products: + - HCO + - CH3 + radicalchange: 2 + reactants: + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 2050.0000000000005 + Ea: 10062.52 + n: 1.16 + type: Arrhenius + products: + - H2 + - CH2CHO + radicalchange: 0 + reactants: + - H + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 2050.0000000000005 + Ea: 10062.52 + n: 1.16 + type: Arrhenius + products: + - H2 + - CH3CO + radicalchange: 0 + reactants: + - H + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 2920000.0000000005 + Ea: 7564.6720000000005 + n: 0.0 + type: Arrhenius + products: + - OH + - CH2CHO + radicalchange: 0 + reactants: + - O + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 2920000.0000000005 + Ea: 7564.6720000000005 + n: 0.0 + type: Arrhenius + products: + - OH + - CH3CO + radicalchange: 0 + reactants: + - O + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 269.00000000000006 + Ea: -6585.616 + n: 1.35 + type: Arrhenius + products: + - H2O + - CH3CO + radicalchange: 0 + reactants: + - OH + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 0.12000000000000002 + Ea: 157151.04 + n: 2.5 + type: Arrhenius + products: + - HO2 + - CH3CO + radicalchange: 2 + reactants: + - O2 + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 0.04100000000000001 + Ea: 42676.8 + n: 2.5 + type: Arrhenius + products: + - H2O2 + - CH3CO + radicalchange: 0 + reactants: + - HO2 + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 2.7200000000000006 + Ea: 24769.280000000002 + n: 1.77 + type: Arrhenius + products: + - CH4 + - CH3CO + radicalchange: 0 + reactants: + - CH3 + - CH3CHO + type: ElementaryReaction +- kinetics: + arrhigh: + A: 3985000000000000.0 + Ea: 364259.04000000004 + n: 0.0 + type: Arrhenius + arrlow: + A: 37100000000.00001 + Ea: 283742.14400000003 + n: 0.0 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.01 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Lindemann + products: + - H2 + - H2CC + radicalchange: 0 + reactants: + - C2H4 + type: ElementaryReaction +- kinetics: + T1: 299.0 + T2: 152.4 + T3: -9147.0 + a: 1.569 + arrhigh: + A: 1232.0000000000002 + Ea: 5669.320000000001 + n: 1.463 + type: Arrhenius + arrlow: + A: 2.9000000000000007e+27 + Ea: 24137.496 + n: -6.642 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 4.92 + He: 0.7 + N2: 0.86 + type: Troe + products: + - C2H5 + radicalchange: 0 + reactants: + - H + - C2H4 + type: ElementaryReaction +- kinetics: + A: 0.00022010000000000004 + Ea: 47153.68 + n: 3.62 + type: Arrhenius + products: + - H2 + - C2H3 + radicalchange: 0 + reactants: + - H + - C2H4 + type: ElementaryReaction +- kinetics: + A: 8.355000000000002 + Ea: 765.672 + n: 1.88 + type: Arrhenius + products: + - HCO + - CH3 + radicalchange: 0 + reactants: + - O + - C2H4 + type: ElementaryReaction +- kinetics: + A: 3700.0000000000005 + Ea: 3510.376 + n: 0.907 + type: Arrhenius + products: + - H + - CH2CHO + radicalchange: 0 + reactants: + - O + - C2H4 + type: ElementaryReaction +- kinetics: + A: 0.014000000000000002 + Ea: 1920.4560000000001 + n: 2.62 + type: Arrhenius + products: + - CH2(T) + - CH2O + radicalchange: 0 + reactants: + - O + - C2H4 + type: ElementaryReaction +- kinetics: + A: 0.021440000000000004 + Ea: 9271.744 + n: 2.745 + type: Arrhenius + products: + - H2O + - C2H3 + radicalchange: 0 + reactants: + - OH + - C2H4 + type: ElementaryReaction +- kinetics: + A: 0.17800000000000002 + Ea: 8619.04 + n: 1.68 + type: Arrhenius + products: + - CH2O + - CH3 + radicalchange: 0 + reactants: + - OH + - C2H4 + type: ElementaryReaction +- kinetics: + arrs: + - A: 2.3800000000000005e-08 + Ea: 7209.032 + n: 3.91 + type: Arrhenius + - A: 0.31900000000000006 + Ea: 21991.104 + n: 2.19 + type: Arrhenius + type: MultiArrhenius + products: + - H + - CH3CHO + radicalchange: 0 + reactants: + - OH + - C2H4 + type: ElementaryReaction +- kinetics: + A: 60.20000000000001 + Ea: 69579.92 + n: 1.56 + type: Arrhenius + products: + - CH4 + - C2H3 + radicalchange: 0 + reactants: + - CH3 + - C2H4 + type: ElementaryReaction +- kinetics: + A: 71000000.00000001 + Ea: 251081.84 + n: 0.0 + type: Arrhenius + products: + - HO2 + - C2H3 + radicalchange: 2 + reactants: + - O2 + - C2H4 + type: ElementaryReaction +- kinetics: + T1: 2219.0 + T2: 6882.0 + T3: 125.0 + a: 0.842 + arrhigh: + A: 521000000000.00006 + Ea: 6610.72 + n: -0.99 + type: Arrhenius + arrlow: + A: 1.9900000000000005e+29 + Ea: 27970.04 + n: -7.08 + type: Arrhenius + efficiencies: + Ar: 0.7 + C2H6: 3.0 + CH2O: 2.5 + CH3OH: 3.0 + CH4: 2.0 + CO: 1.5 + CO2: 2.0 + H2O: 6.0 + He: 0.7 + type: Troe + products: + - C2H6 + radicalchange: -2 + reactants: + - H + - C2H5 + type: ElementaryReaction +- kinetics: + A: 1810000.0000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - C2H4 + radicalchange: -2 + reactants: + - H + - C2H5 + type: ElementaryReaction +- kinetics: + A: 44200000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3 + radicalchange: -2 + reactants: + - O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 58900000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H + - CH3CHO + radicalchange: -2 + reactants: + - O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 29400000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - OH + - C2H4 + radicalchange: -2 + reactants: + - O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 13.550000000000002 + Ea: -8263.4 + n: 1.09 + type: Arrhenius + products: + - HO2 + - C2H4 + radicalchange: 0 + reactants: + - O2 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 900000.0000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH4 + - C2H4 + radicalchange: -2 + reactants: + - CH3 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 0.0055000000000000005 + Ea: 24518.24 + n: 2.81 + type: Arrhenius + products: + - HCO + - C2H6 + radicalchange: 0 + reactants: + - CH2O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 3.2000000000000005e-05 + Ea: 30020.2 + n: 3.2 + type: Arrhenius + products: + - CH2OH + - C2H6 + radicalchange: 0 + reactants: + - CH3OH + - C2H5 + type: ElementaryReaction +- kinetics: + A: 113.30000000000003 + Ea: 31505.52 + n: 1.9 + type: Arrhenius + products: + - H2 + - C2H5 + radicalchange: 0 + reactants: + - H + - C2H6 + type: ElementaryReaction +- kinetics: + A: 0.17630000000000004 + Ea: 24279.752 + n: 2.8 + type: Arrhenius + products: + - OH + - C2H5 + radicalchange: 0 + reactants: + - O + - C2H6 + type: ElementaryReaction +- kinetics: + A: 9.463000000000001 + Ea: 4158.896 + n: 2.0 + type: Arrhenius + products: + - H2O + - C2H5 + radicalchange: 0 + reactants: + - OH + - C2H6 + type: ElementaryReaction +- kinetics: + A: 107700000.00000001 + Ea: -1096.208 + n: 0.0 + type: Arrhenius + products: + - CH3 + - C2H4 + radicalchange: 0 + reactants: + - CH + - C2H6 + type: ElementaryReaction +- kinetics: + A: 33000000.000000004 + Ea: -2761.44 + n: 0.0 + type: Arrhenius + products: + - CH3 + - C2H5 + radicalchange: 2 + reactants: + - CH2(S) + - C2H6 + type: ElementaryReaction +- kinetics: + arrs: + - A: 56000.00000000001 + Ea: 39413.28 + n: 0.0 + type: Arrhenius + - A: 829900000.0000001 + Ea: 93135.84 + n: 0.0 + type: Arrhenius + type: MultiArrhenius + products: + - CH4 + - C2H5 + radicalchange: 0 + reactants: + - CH3 + - C2H6 + type: ElementaryReaction +- kinetics: + A: 0.7290000000000001 + Ea: 205685.44 + n: 2.5 + type: Arrhenius + products: + - HO2 + - C2H5 + radicalchange: 2 + reactants: + - O2 + - C2H6 + type: ElementaryReaction +- kinetics: + A: 0.11000000000000001 + Ea: 70500.40000000001 + n: 2.5 + type: Arrhenius + products: + - H2O2 + - C2H5 + radicalchange: 0 + reactants: + - HO2 + - C2H6 + type: ElementaryReaction +- kinetics: + A: 2620427.4460476893 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - propane + radicalchange: 0 + reactants: + - CH2(S) + - C2H6 + type: ElementaryReaction +- kinetics: + A: 71881.89755227404 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - propane + radicalchange: 0 + reactants: + - CH2(S) + - C2H6 + type: ElementaryReaction +- kinetics: + A: 1230000000.0000002 + Ea: 85.772 + n: -0.562 + type: Arrhenius + products: + - propane + radicalchange: -2 + reactants: + - CH3 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 20000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - propane + radicalchange: -2 + reactants: + - H + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 28000000.000000004 + Ea: 206292.45731268908 + n: 0.0 + type: Arrhenius + products: + - HO2 + - C[CH]C + radicalchange: 2 + reactants: + - O2 + - propane + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - CH3O + radicalchange: -2 + reactants: + - O + - CH3 + type: ElementaryReaction +- kinetics: + A: 25600.0 + Ea: 138490.0 + n: 2.36 + type: Arrhenius + products: + - CH3O + radicalchange: 0 + reactants: + - CH2OH + type: ElementaryReaction +- kinetics: + A: 11386000.0 + Ea: 0.0 + n: 0.308956 + type: Arrhenius + products: + - CH2CO + radicalchange: -2 + reactants: + - H + - HCCO + type: ElementaryReaction +- kinetics: + A: 71881.89755227404 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CH4 + radicalchange: 0 + reactants: + - H2 + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 1746951.6306984595 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - C2H6 + radicalchange: 0 + reactants: + - CH2(S) + - CH4 + type: ElementaryReaction +- kinetics: + A: 2236248.8397104032 + Ea: -1721.9245489203822 + n: 0.36813991668347706 + type: Arrhenius + products: + - C2H5 + radicalchange: -2 + reactants: + - CH2(T) + - CH3 + type: ElementaryReaction +- kinetics: + A: 230.04581637800004 + Ea: 10992.0 + n: 1.61 + type: Arrhenius + products: + - CH3CO + radicalchange: 0 + reactants: + - H + - CH2CO + type: ElementaryReaction +- kinetics: + A: 17481.160835578325 + Ea: 141487.91594444448 + n: 2.5613645833333334 + type: Arrhenius + products: + - CH3CO + radicalchange: 0 + reactants: + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 2236248.8397104032 + Ea: -1721.9245489203822 + n: 0.36813991668347706 + type: Arrhenius + products: + - CH2CHO + radicalchange: -2 + reactants: + - HCO + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - CH2CHO + radicalchange: -2 + reactants: + - O + - C2H3 + type: ElementaryReaction +- kinetics: + A: 78286700.0 + Ea: 0.0 + n: 0.0631113 + type: Arrhenius + products: + - CH3CHO + radicalchange: -2 + reactants: + - H + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 0.04780000000000001 + Ea: 57404.5 + n: 2.71 + type: Arrhenius + products: + - OH + - C[CH]C + radicalchange: 0 + reactants: + - O + - propane + type: ElementaryReaction +- kinetics: + A: 0.9000000000000001 + Ea: -4740.47 + n: 2.0 + type: Arrhenius + products: + - H2O + - C[CH]C + radicalchange: 0 + reactants: + - OH + - propane + type: ElementaryReaction +- kinetics: + A: 72300000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - C2H4 + radicalchange: -2 + reactants: + - OH + - C2H5 + type: ElementaryReaction +- kinetics: + A: 2.0000000000000003e-06 + Ea: -31296.3 + n: 3.52 + type: Arrhenius + products: + - HO2 + - C2H4 + radicalchange: 0 + reactants: + - H2O2 + - C2H3 + type: ElementaryReaction +- kinetics: + A: 5600000.000000001 + Ea: 73998.2 + n: 0.0 + type: Arrhenius + products: + - H2O2 + - C[CH]C + radicalchange: 0 + reactants: + - HO2 + - propane + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - H2O2 + - CO + radicalchange: -2 + reactants: + - HO2 + - HCO + type: ElementaryReaction +- kinetics: + A: 12100000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O2 + - CH2O + radicalchange: -2 + reactants: + - HO2 + - CH2OH + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - H2O2 + - CH2O + radicalchange: -2 + reactants: + - HO2 + - CH3O + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - H2O2 + - C2H4 + radicalchange: -2 + reactants: + - HO2 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 120000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - propane + radicalchange: -2 + reactants: + - HCO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 7.240000000000004e-10 + Ea: 45145.4 + n: 4.4 + type: Arrhenius + products: + - CH3 + - propane + radicalchange: 0 + reactants: + - CH4 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 129.8078273679987 + Ea: 5730.341666666667 + n: 0.805 + type: Arrhenius + products: + - O2 + - CH3 + radicalchange: -2 + reactants: + - HO2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 2350000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - propane + radicalchange: -2 + reactants: + - CH2OH + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - propane + radicalchange: -2 + reactants: + - CH3O + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 10.800000000000006 + Ea: 170958.0 + n: 1.9 + type: Arrhenius + products: + - CH2O + - C[CH]C + radicalchange: 0 + reactants: + - HCO + - propane + type: ElementaryReaction +- kinetics: + A: 21063800.0 + Ea: 0.0 + n: -0.250519 + type: Arrhenius + products: + - C2H2 + - propane + radicalchange: -2 + reactants: + - C2H3 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 24200000.000000004 + Ea: 350815.2556700108 + n: 0.0 + type: Arrhenius + products: + - HO2 + - C2H + radicalchange: 2 + reactants: + - O2 + - C2H2 + type: ElementaryReaction +- kinetics: + A: 140000.00000000003 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - O2 + - CH3OH + radicalchange: -2 + reactants: + - HO2 + - CH3O + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - propane + radicalchange: -2 + reactants: + - CH3CO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - propane + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 2.0516836115725332e-08 + Ea: 82691.59033101854 + n: 4.2608 + type: Arrhenius + products: + - O2 + - CH2CO + radicalchange: -2 + reactants: + - HO2 + - HCCO + type: ElementaryReaction +- kinetics: + A: 633000000.0000001 + Ea: 0.0 + n: -0.7 + type: Arrhenius + products: + - C2H4 + - propane + radicalchange: -2 + reactants: + - C2H5 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 0.00102 + Ea: 36902.9 + n: 3.1 + type: Arrhenius + products: + - C2H4 + - C[CH]C + radicalchange: 0 + reactants: + - C2H3 + - propane + type: ElementaryReaction +- kinetics: + A: 6.360000000000001e-09 + Ea: 41421.6 + n: 4.34 + type: Arrhenius + products: + - C2H5 + - propane + radicalchange: 0 + reactants: + - C2H6 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 1.7299999999999985e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - O2 + - CH3CHO + radicalchange: -2 + reactants: + - HO2 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 3770000.0 + Ea: 0.0 + n: -2.20284e-08 + type: Arrhenius + products: + - CC(C)OO + radicalchange: -2 + reactants: + - HO2 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 1840.0000000000002 + Ea: 6568.88 + n: 1.553 + type: Arrhenius + products: + - C[CH]C + radicalchange: 0 + reactants: + - H + - C=CC + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 4230.733162038532 + n: 0.0 + type: Arrhenius + products: + - H2O + - C=CC + radicalchange: -2 + reactants: + - OH + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 21976.87541776509 + n: 0.0 + type: Arrhenius + products: + - H2O2 + - C=CC + radicalchange: -2 + reactants: + - HO2 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 86760000.0 + Ea: 71476.44191403929 + n: 0.0 + type: Arrhenius + products: + - HO2 + - C=CC + radicalchange: 0 + reactants: + - O2 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CC + - propane + radicalchange: -2 + reactants: + - C[CH]C + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 5300000.000000001 + Ea: -4409.936000000001 + n: 0.0073 + type: Arrhenius + products: + - C=CC + radicalchange: 0 + reactants: + - CH2(S) + - C2H4 + type: ElementaryReaction +- kinetics: + A: 72300000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CC + radicalchange: -2 + reactants: + - CH3 + - C2H3 + type: ElementaryReaction +- kinetics: + A: 5.420000000000003e-09 + Ea: 41421.6 + n: 4.34 + type: Arrhenius + products: + - H + - propane + radicalchange: 0 + reactants: + - H2 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 11264.579070735885 + n: 0.0 + type: Arrhenius + products: + - OH + - C=CC + radicalchange: -2 + reactants: + - O + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 10463.348823709453 + n: 0.0 + type: Arrhenius + products: + - H2 + - C=CC + radicalchange: -2 + reactants: + - H + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C=CC + radicalchange: -2 + reactants: + - HCO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H4 + - C=CC + radicalchange: -2 + reactants: + - C2H3 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH4 + - C=CC + radicalchange: -2 + reactants: + - CH3 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 7540000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CC(C)O[O] + radicalchange: 0 + reactants: + - O2 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 5250.69 + Ea: 0.0 + n: 1.27262 + type: Arrhenius + products: + - CC(C)OO + radicalchange: -2 + reactants: + - H + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 1.8400000000000006e-07 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - HO2 + - CC(C)OO + radicalchange: 0 + reactants: + - H2O2 + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CC(C)OO + radicalchange: -2 + reactants: + - CH2OH + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - CH2O + - CC(C)OO + radicalchange: -2 + reactants: + - CH3O + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H4 + - CC(C)OO + radicalchange: -2 + reactants: + - C2H5 + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 120000.00000000001 + Ea: -8158.8 + n: 0.0 + type: Arrhenius + products: + - O2 + - CC(C)OO + radicalchange: -2 + reactants: + - HO2 + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CC(C)O[O] + - propane + radicalchange: 0 + reactants: + - C[CH]C + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 1100000.0000000002 + Ea: -1828.4080000000001 + n: 0.0 + type: Arrhenius + products: + - H2O + - CC(C)O[O] + radicalchange: 0 + reactants: + - OH + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 5874000000.0 + Ea: 125938.0 + n: 1.17 + type: Arrhenius + products: + - HO2 + - C=CC + radicalchange: 0 + reactants: + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 23921.891539284385 + n: 0.0 + type: Arrhenius + products: + - C=CC + - CC(C)OO + radicalchange: -2 + reactants: + - C[CH]C + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - CC(C)OO + radicalchange: -2 + reactants: + - HCO + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 91749900.0 + Ea: 0.0 + n: 0.115342 + type: Arrhenius + products: + - propane + radicalchange: -2 + reactants: + - H + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 3.0623229862704886e-06 + Ea: 39137.416865368075 + n: 3.2951868929516253 + type: Arrhenius + products: + - O2 + - propane + radicalchange: -2 + reactants: + - HO2 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 4860000000.0 + Ea: 168615.0 + n: 1.32 + type: Arrhenius + products: + - '[CH2]CC' + radicalchange: 0 + reactants: + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 0.0019400000000000003 + Ea: 19497.440000000002 + n: 3.23 + type: Arrhenius + products: + - OH + - '[CH2]CC' + radicalchange: 0 + reactants: + - O + - propane + type: ElementaryReaction +- kinetics: + A: 0.01880000000000001 + Ea: -4200.736 + n: 2.67 + type: Arrhenius + products: + - H2O + - '[CH2]CC' + radicalchange: 0 + reactants: + - OH + - propane + type: ElementaryReaction +- kinetics: + A: 1.7738989700570383e-06 + Ea: 4783.706666666666 + n: 3.328333333333333 + type: Arrhenius + products: + - HO2 + - propane + radicalchange: 0 + reactants: + - H2O2 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 60000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - propane + radicalchange: -2 + reactants: + - HCO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 4.000000000000001e-06 + Ea: 32287.927999999993 + n: 3.57 + type: Arrhenius + products: + - CH4 + - '[CH2]CC' + radicalchange: 0 + reactants: + - CH3 + - propane + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - propane + radicalchange: -2 + reactants: + - CH2OH + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - propane + radicalchange: -2 + reactants: + - CH3O + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 21063800.0 + Ea: 0.0 + n: -0.250519 + type: Arrhenius + products: + - C2H2 + - propane + radicalchange: -2 + reactants: + - C2H3 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - propane + radicalchange: -2 + reactants: + - CH3CO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - propane + radicalchange: -2 + reactants: + - CH2CHO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 68700000.0 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - C2H4 + - propane + radicalchange: -2 + reactants: + - C2H5 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 3.2606011715633144e-10 + Ea: 35522.16 + n: 4.8100000000000005 + type: Arrhenius + products: + - C2H5 + - propane + radicalchange: 0 + reactants: + - C2H6 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 1.8400000000000003e-09 + Ea: 29288.0 + n: 4.34 + type: Arrhenius + products: + - C[CH]C + - propane + radicalchange: 0 + reactants: + - '[CH2]CC' + - propane + type: ElementaryReaction +- kinetics: + A: 0.01663824119508111 + Ea: 27178.8022 + n: 2.718 + type: Arrhenius + products: + - H2 + - '[CH2]CC' + radicalchange: 0 + reactants: + - H + - propane + type: ElementaryReaction +- kinetics: + A: 5.50034e+18 + Ea: 2537.001638228648 + n: -3.9301 + type: Arrhenius + products: + - OH + - C=CC + radicalchange: -2 + reactants: + - O + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 3620000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2 + - C=CC + radicalchange: -2 + reactants: + - H + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 48200000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - H2O + - C=CC + radicalchange: -2 + reactants: + - OH + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 18330000.000000004 + Ea: 62132.399999999994 + n: 0.0 + type: Arrhenius + products: + - HO2 + - C=CC + radicalchange: 0 + reactants: + - O2 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 205952000.0 + Ea: 0.0 + n: -1.08436 + type: Arrhenius + products: + - H2O2 + - C=CC + radicalchange: -2 + reactants: + - HO2 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 964000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C=CC + radicalchange: -2 + reactants: + - HCO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 2420000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H4 + - C=CC + radicalchange: -2 + reactants: + - C2H3 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 23000000.000000004 + Ea: 0.0 + n: -0.32 + type: Arrhenius + products: + - CH4 + - C=CC + radicalchange: -2 + reactants: + - CH3 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 51300000.00000001 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - C=CC + - propane + radicalchange: -2 + reactants: + - C[CH]C + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 2900000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CC + - propane + radicalchange: -2 + reactants: + - '[CH2]CC' + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 51300000.00000001 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - C=CC + - propane + radicalchange: -2 + reactants: + - C[CH]C + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 205952000.0 + Ea: 0.0 + n: -1.08436 + type: Arrhenius + products: + - C=CC + - CC(C)OO + radicalchange: -2 + reactants: + - '[CH2]CC' + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CC(C)O[O] + - propane + radicalchange: 0 + reactants: + - '[CH2]CC' + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 215645.6926568221 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - '[CH2]CC' + radicalchange: 0 + reactants: + - CH2(S) + - C2H5 + type: ElementaryReaction +- kinetics: + A: 2236248.8397104032 + Ea: -1721.9245489203822 + n: 0.36813991668347706 + type: Arrhenius + products: + - '[CH2]CC' + radicalchange: -2 + reactants: + - CH2(T) + - C2H5 + type: ElementaryReaction +- kinetics: + A: 9.95e+30 + Ea: 179912.0 + n: -5.3 + type: Arrhenius + products: + - H + - C=CC + radicalchange: 0 + reactants: + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 0.0008610000000000001 + Ea: 30283.792 + n: 2.988 + type: Arrhenius + products: + - '[CH2]CC' + radicalchange: 0 + reactants: + - CH3 + - C2H4 + type: ElementaryReaction +- kinetics: + A: 95800000.0 + Ea: 123010.0 + n: 1.46 + type: Arrhenius + products: + - HO2 + - C=CC + radicalchange: 0 + reactants: + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 1.52e+23 + Ea: 152297.6 + n: -2.71 + type: Arrhenius + products: + - O2 + - '[CH2]CC' + radicalchange: 0 + reactants: + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 54738.43522365793 + Ea: -2919.162736279068 + n: 0.8849251731022991 + type: Arrhenius + products: + - CH2OH + radicalchange: -2 + reactants: + - OH + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 83.538 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - H2O2 + - C2H2 + radicalchange: -2 + reactants: + - HO2 + - C2H3 + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 957.4995227077329 + n: 1.42205 + type: Arrhenius + products: + - H2O2 + - CH2CO + radicalchange: -2 + reactants: + - HO2 + - CH3CO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O2 + - CH2CO + radicalchange: -2 + reactants: + - HO2 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 18000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH2O + radicalchange: -2 + reactants: + - HCO + - HCO + type: ElementaryReaction +- kinetics: + A: 90300000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH3OH + radicalchange: -2 + reactants: + - HCO + - CH3O + type: ElementaryReaction +- kinetics: + A: 10000000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH3OH + radicalchange: -2 + reactants: + - HCO + - CH2OH + type: ElementaryReaction +- kinetics: + A: 90330000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - C2H4 + radicalchange: -2 + reactants: + - HCO + - C2H3 + type: ElementaryReaction +- kinetics: + A: 4.450000000000003e-09 + Ea: 83127.712 + n: 4.691 + type: Arrhenius + products: + - CH3 + - CC(C)OO + radicalchange: 0 + reactants: + - CH4 + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 3620000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3 + - C=CC + radicalchange: -2 + reactants: + - CH2(T) + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3 + - C=CC + radicalchange: -2 + reactants: + - CH2(T) + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 181000000.00000003 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH2O + radicalchange: -2 + reactants: + - HCO + - CH2OH + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - CH2O + radicalchange: -2 + reactants: + - HCO + - CH3O + type: ElementaryReaction +- kinetics: + A: 24100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3OH + radicalchange: -2 + reactants: + - CH2OH + - CH3O + type: ElementaryReaction +- kinetics: + A: 4820000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3OH + radicalchange: -2 + reactants: + - CH2OH + - CH2OH + type: ElementaryReaction +- kinetics: + A: 10.8 + Ea: 0.0 + n: 2.0 + type: Arrhenius + products: + - CH2O + - CH3OH + radicalchange: -2 + reactants: + - CH3O + - CH3O + type: ElementaryReaction +- kinetics: + A: 24100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3OH + radicalchange: -2 + reactants: + - CH2OH + - CH3O + type: ElementaryReaction +- kinetics: + A: 8670000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C2H4 + radicalchange: -2 + reactants: + - HCO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 30100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C2H4 + radicalchange: -2 + reactants: + - CH2OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - C2H4 + radicalchange: -2 + reactants: + - CH3O + - C2H3 + type: ElementaryReaction +- kinetics: + A: 9.569e-10 + Ea: 177164.00000000006 + n: 4.45 + type: Arrhenius + products: + - CH2O + - CC(C)O[O] + radicalchange: 0 + reactants: + - HCO + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 83.538 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H2 + - CC(C)OO + radicalchange: -2 + reactants: + - C2H3 + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 12060000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H2 + - C=CC + radicalchange: -2 + reactants: + - C2H + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H2 + - C=CC + radicalchange: -2 + reactants: + - C2H + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 72300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C2H4 + radicalchange: -2 + reactants: + - CH3O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 8670000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C2H4 + radicalchange: -2 + reactants: + - CH2OH + - C2H5 + type: ElementaryReaction +- kinetics: + A: 34153000.0 + Ea: 0.0 + n: 4.66546e-07 + type: Arrhenius + products: + - CH3OH + - C=CC + radicalchange: -2 + reactants: + - CH3O + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 9949.372301486861 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C=CC + radicalchange: -2 + reactants: + - CH3O + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 964000.0000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C=CC + radicalchange: -2 + reactants: + - CH2OH + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C=CC + radicalchange: -2 + reactants: + - CH2OH + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 4.331279203404594e-06 + Ea: 59744.47466666667 + n: 3.3683333333333336 + type: Arrhenius + products: + - CH3OH + - CC(C)O[O] + radicalchange: 0 + reactants: + - CH3O + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 6.589613038714778e-17 + Ea: -22468.08000000002 + n: 6.535 + type: Arrhenius + products: + - CH3OH + - CC(C)O[O] + radicalchange: 0 + reactants: + - CH2OH + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 1.4500000000000002e-05 + Ea: 43220.700000000004 + n: 3.1 + type: Arrhenius + products: + - CH3O + - propane + radicalchange: 0 + reactants: + - CH3OH + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 0.024000000000000007 + Ea: 65898.0 + n: 2.55 + type: Arrhenius + products: + - CH3OH + - '[CH2]CC' + radicalchange: 0 + reactants: + - CH3O + - propane + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 1564.5940469929255 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CC(C)OO + radicalchange: -2 + reactants: + - CH3CO + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH2CO + - CC(C)OO + radicalchange: -2 + reactants: + - CH2CHO + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 2420000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2CO + - C=CC + radicalchange: -2 + reactants: + - HCCO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2CO + - C=CC + radicalchange: -2 + reactants: + - HCCO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 456000000.00000006 + Ea: 0.0 + n: -0.7 + type: Arrhenius + products: + - C2H4 + - C2H4 + radicalchange: -2 + reactants: + - C2H3 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 68700000.0 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - C2H4 + - CH3CHO + radicalchange: -2 + reactants: + - CH2CHO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 8670000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H4 + - CH3CHO + radicalchange: -2 + reactants: + - CH3CO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 1.0000000000000002e-06 + Ea: -31296.3 + n: 3.52 + type: Arrhenius + products: + - C2H4 + - CC(C)O[O] + radicalchange: 0 + reactants: + - C2H3 + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 2900000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H6 + - C=CC + radicalchange: -2 + reactants: + - C2H5 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H6 + - C=CC + radicalchange: -2 + reactants: + - C2H5 + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 2900000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3CHO + - C=CC + radicalchange: -2 + reactants: + - CH2CHO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3CHO + - C=CC + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 210530000.0 + Ea: 0.0 + n: -0.55 + type: Arrhenius + products: + - CH3CHO + - C=CC + radicalchange: -2 + reactants: + - CH3CO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3CHO + - C=CC + radicalchange: -2 + reactants: + - CH3CO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 5070000.0 + Ea: 87947.7 + n: 1.55 + type: Arrhenius + products: + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 109000000000000.0 + Ea: 139327.19999999998 + n: 0.25 + type: Arrhenius + products: + - O2 + - CH3 + radicalchange: 0 + reactants: + - CO[O] + type: ElementaryReaction +- kinetics: + A: 71881.89755227404 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CO[O] + radicalchange: 0 + reactants: + - HO2 + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 54738.43522365788 + Ea: -2919.162736279068 + n: 0.8849251731022991 + type: Arrhenius + products: + - CO[O] + radicalchange: -2 + reactants: + - O + - CH3O + type: ElementaryReaction +- kinetics: + A: 2962760.0 + Ea: 0.0 + n: -0.119415 + type: Arrhenius + products: + - '[O]OCCCOO' + radicalchange: 0 + reactants: + - O2 + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 2440000000.0 + Ea: 165937.0 + n: 1.17 + type: Arrhenius + products: + - OH + - O=CCCOO + radicalchange: 0 + reactants: + - '[O]OCCCOO' + type: ElementaryReaction +- kinetics: + A: 51800.0 + Ea: 78659.2 + n: 1.9 + type: Arrhenius + products: + - OH + - O=CCCOO + radicalchange: 0 + reactants: + - '[O]OCCCOO' + type: ElementaryReaction +- kinetics: + A: 20000000.0 + Ea: 0.0 + n: 1.78837e-07 + type: Arrhenius + products: + - O=CCCOO + radicalchange: -2 + reactants: + - OH + - '[O]CCC=O' + type: ElementaryReaction +- kinetics: + A: 5.4321400000000005e-05 + Ea: 27568.375999999993 + n: 3.00879 + type: Arrhenius + products: + - '[O]CCC=O' + radicalchange: 0 + reactants: + - CH2O + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 11000000.000000002 + Ea: 97269.63199999998 + n: 0.0 + type: Arrhenius + products: + - H2O2 + - CH2CHO + radicalchange: 0 + reactants: + - HO2 + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 1347650738.2370455 + Ea: 1642.22 + n: -0.5483333333333333 + type: Arrhenius + products: + - CO + - C2H2 + radicalchange: -2 + reactants: + - HCO + - C2H + type: ElementaryReaction +- kinetics: + A: 43000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - C2H6 + radicalchange: -2 + reactants: + - HCO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 20736441.35332769 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH3CHO + radicalchange: -2 + reactants: + - HCO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 18000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH3CHO + radicalchange: -2 + reactants: + - HCO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3CHO + radicalchange: -2 + reactants: + - CH2OH + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 181000000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3CHO + radicalchange: -2 + reactants: + - CH2OH + - CH3CO + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - CH3CHO + radicalchange: -2 + reactants: + - CH3O + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - CH3CHO + radicalchange: -2 + reactants: + - CH3O + - CH3CO + type: ElementaryReaction +- kinetics: + A: 10830000.000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H2 + - C2H4 + radicalchange: -2 + reactants: + - C2H + - C2H5 + type: ElementaryReaction +- kinetics: + A: 29597000.0 + Ea: 0.0 + n: -0.311932 + type: Arrhenius + products: + - C2H2 + - C2H4 + radicalchange: -2 + reactants: + - C2H3 + - C2H3 + type: ElementaryReaction +- kinetics: + A: 456000000.0 + Ea: 0.0 + n: -0.7 + type: Arrhenius + products: + - CH2CO + - C2H4 + radicalchange: -2 + reactants: + - HCCO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - C2H4 + radicalchange: -2 + reactants: + - C2H3 + - CH3CO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - C2H4 + radicalchange: -2 + reactants: + - C2H3 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 69000000.00000001 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - C2H4 + - C2H6 + radicalchange: -2 + reactants: + - C2H5 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - HCCO + radicalchange: -2 + reactants: + - O + - C2H + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - H2 + - CH2CO + radicalchange: -2 + reactants: + - H + - CH3CO + type: ElementaryReaction +- kinetics: + A: 6.406373712275144e-05 + Ea: 42599.96500000002 + n: 2.8 + type: Arrhenius + products: + - H2 + - CC(C)O[O] + radicalchange: 0 + reactants: + - H + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 85000000.00000001 + Ea: 22229.592 + n: 0.0 + type: Arrhenius + products: + - H2O + - CH2CHO + radicalchange: 0 + reactants: + - OH + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 5.294563269665415 + Ea: 24129.375537037035 + n: 1.6608361111111112 + type: Arrhenius + products: + - HO2 + - C2H2 + radicalchange: 0 + reactants: + - H2O2 + - C2H + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - HO2 + - CH2CO + radicalchange: 0 + reactants: + - O2 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 1.3228756555322952e-06 + Ea: -24078.910000000003 + n: 3.5549999999999997 + type: Arrhenius + products: + - HO2 + - CH2CO + radicalchange: 0 + reactants: + - H2O2 + - HCCO + type: ElementaryReaction +- kinetics: + A: 30100000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH3 + radicalchange: -2 + reactants: + - HCO + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 90330000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CH2CO + radicalchange: -2 + reactants: + - HCO + - HCCO + type: ElementaryReaction +- kinetics: + A: 0.0055000000000000005 + Ea: 24518.2 + n: 2.81 + type: Arrhenius + products: + - HCO + - propane + radicalchange: 0 + reactants: + - CH2O + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 1210000.0000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3 + radicalchange: -2 + reactants: + - CH2(T) + - CH2OH + type: ElementaryReaction +- kinetics: + A: 1500.0 + Ea: 0.0 + n: 1.5 + type: Arrhenius + products: + - CH2O + - CH3 + radicalchange: -2 + reactants: + - CH2(T) + - CH3O + type: ElementaryReaction +- kinetics: + A: 5780000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C2H2 + radicalchange: -2 + reactants: + - HCO + - C2H3 + type: ElementaryReaction +- kinetics: + A: 36100000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C2H2 + radicalchange: -2 + reactants: + - CH2OH + - C2H + type: ElementaryReaction +- kinetics: + A: 10830000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C2H2 + radicalchange: -2 + reactants: + - CH3O + - C2H + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 804.5230989465364 + n: 1.42205 + type: Arrhenius + products: + - CH2O + - CH2CO + radicalchange: -2 + reactants: + - HCO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2O + - CH2CO + radicalchange: -2 + reactants: + - HCO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 30100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH2CO + radicalchange: -2 + reactants: + - CH2OH + - HCCO + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - CH2CO + radicalchange: -2 + reactants: + - CH3O + - HCCO + type: ElementaryReaction +- kinetics: + A: 2410000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C2H6 + radicalchange: -2 + reactants: + - CH2OH + - C2H5 + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - C2H6 + radicalchange: -2 + reactants: + - CH3O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 1.2983643556413586e-05 + Ea: 37823.340000000004 + n: 3.38 + type: Arrhenius + products: + - HCO + - CH3CHO + radicalchange: 0 + reactants: + - CH2O + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH3OH + - CH2CO + radicalchange: -2 + reactants: + - CH3O + - CH3CO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3OH + - CH2CO + radicalchange: -2 + reactants: + - CH3O + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH3OH + - CH2CO + radicalchange: -2 + reactants: + - CH2OH + - CH3CO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3OH + - CH2CO + radicalchange: -2 + reactants: + - CH2OH + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CH2CO + radicalchange: -2 + reactants: + - HCCO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - CH2CO + radicalchange: -2 + reactants: + - HCCO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH4 + - CH2CO + radicalchange: -2 + reactants: + - CH3 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CH3CHO + radicalchange: -2 + reactants: + - CH2CHO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 591.4303368119117 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CH3CHO + radicalchange: -2 + reactants: + - CH3CO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - CH3CHO + radicalchange: -2 + reactants: + - CH2CHO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - CH3CHO + radicalchange: -2 + reactants: + - CH2CHO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 6.614378277661476e-07 + Ea: -24078.910000000003 + n: 3.5549999999999997 + type: Arrhenius + products: + - CH2CO + - CC(C)O[O] + radicalchange: 0 + reactants: + - HCCO + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 1.3210903322035017e-09 + Ea: 22907.4 + n: 4.34 + type: Arrhenius + products: + - CH2CHO + - propane + radicalchange: 0 + reactants: + - CH3CHO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 5.153650401590491e-10 + Ea: 21706.243333333332 + n: 4.4714583333333335 + type: Arrhenius + products: + - CH2CHO + - propane + radicalchange: 0 + reactants: + - CH3CHO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 1.7300000000000003e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CH3CHO + - CC(C)O[O] + radicalchange: 0 + reactants: + - CH2CHO + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 9.569e-10 + Ea: 177164.00000000006 + n: 4.45 + type: Arrhenius + products: + - CH3CHO + - CC(C)O[O] + radicalchange: 0 + reactants: + - CH3CO + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 0.27420000000000005 + Ea: 357732.0 + n: 2.53 + type: Arrhenius + products: + - '[O]OCC=O' + radicalchange: 0 + reactants: + - CO + - CO[O] + type: ElementaryReaction +- kinetics: + A: 95817399816.74448 + Ea: 139369.21333333338 + n: 0.5733333333333333 + type: Arrhenius + products: + - HO2 + - CH2CO + radicalchange: 0 + reactants: + - '[O]OCC=O' + type: ElementaryReaction +- kinetics: + A: 203262.0 + Ea: 0.0 + n: 0.35323 + type: Arrhenius + products: + - '[O]OCC=O' + radicalchange: 0 + reactants: + - O2 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - OH + - CH2CO + radicalchange: -2 + reactants: + - O + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 17400000.000000004 + Ea: 19874.0 + n: 0.0 + type: Arrhenius + products: + - HO2 + - CH3 + radicalchange: 0 + reactants: + - H2O2 + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH3 + - CH2CO + radicalchange: -2 + reactants: + - CH2(T) + - CH3CO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3 + - CH2CO + radicalchange: -2 + reactants: + - CH2(T) + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 1.4260000000000004e-05 + Ea: 27656.240000000005 + n: 3.317 + type: Arrhenius + products: + - CH4 + - HCCO + radicalchange: 0 + reactants: + - CH3 + - CH2CO + type: ElementaryReaction +- kinetics: + A: 90300000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3 + - C2H4 + radicalchange: -2 + reactants: + - CH2(T) + - C2H5 + type: ElementaryReaction +- kinetics: + A: 102000.00000000001 + Ea: 12468.3 + n: 0.0 + type: Arrhenius + products: + - HCO + - CH3OH + radicalchange: 0 + reactants: + - CH2O + - CH3O + type: ElementaryReaction +- kinetics: + A: 2.4 + Ea: 0.0 + n: 2.0 + type: Arrhenius + products: + - CH3OH + - C2H2 + radicalchange: -2 + reactants: + - CH3O + - C2H3 + type: ElementaryReaction +- kinetics: + A: 5780000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C2H2 + radicalchange: -2 + reactants: + - CH2OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - C2H2 + - CH2CO + radicalchange: -2 + reactants: + - C2H + - CH3CO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H2 + - CH2CO + radicalchange: -2 + reactants: + - C2H + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 29597000.0 + Ea: 0.0 + n: -0.311932 + type: Arrhenius + products: + - C2H2 + - CH2CO + radicalchange: -2 + reactants: + - HCCO + - C2H3 + type: ElementaryReaction +- kinetics: + A: 2.746363148619476e-10 + Ea: 27702.612666666664 + n: 4.602291666666667 + type: Arrhenius + products: + - CH2OH + - propane + radicalchange: 0 + reactants: + - CH3OH + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 1.4400000000000003e-05 + Ea: 29037.0 + n: 3.1 + type: Arrhenius + products: + - CH3O + - CH2CO + radicalchange: 0 + reactants: + - CH3OH + - HCCO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - C2H6 + radicalchange: -2 + reactants: + - CH3CO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - C2H6 + radicalchange: -2 + reactants: + - CH2CHO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 6.190982984825228e-09 + Ea: 50626.40000000001 + n: 4.34 + type: Arrhenius + products: + - CH2CO + - CH2CHO + radicalchange: 0 + reactants: + - HCCO + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 3.3200000000000006e-08 + Ea: 58576.0 + n: 4.34 + type: Arrhenius + products: + - CH2CO + - C[CH]C + radicalchange: 0 + reactants: + - HCCO + - propane + type: ElementaryReaction +- kinetics: + A: 4.298069334014987e-09 + Ea: 42886.0 + n: 4.605 + type: Arrhenius + products: + - CH2CO + - '[CH2]CC' + radicalchange: 0 + reactants: + - HCCO + - propane + type: ElementaryReaction +- kinetics: + A: 1.925841394426335e-06 + Ea: 22038.21902 + n: 3.8002433333333334 + type: Arrhenius + products: + - CH4 + - CH2CHO + radicalchange: 0 + reactants: + - CH3 + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - C2H6 + - CC(C)O[O] + radicalchange: 0 + reactants: + - C2H5 + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 5.300000000000001 + Ea: 183482.0 + n: 2.0 + type: Arrhenius + products: + - CH3CHO + - C[CH]C + radicalchange: 0 + reactants: + - CH3CO + - propane + type: ElementaryReaction +- kinetics: + A: 380000.00000000006 + Ea: 30166.6 + n: 0.0 + type: Arrhenius + products: + - CH3CO + - propane + radicalchange: 0 + reactants: + - CH3CHO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 20000000.0 + Ea: 0.0 + n: 1.78837e-07 + type: Arrhenius + products: + - CC(C)OO + radicalchange: -2 + reactants: + - OH + - CC(C)[O] + type: ElementaryReaction +- kinetics: + A: 54738.43522365788 + Ea: -2919.162736279068 + n: 0.8849251731022991 + type: Arrhenius + products: + - CC(C)O[O] + radicalchange: -2 + reactants: + - O + - CC(C)[O] + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - CC(C)[O] + radicalchange: -2 + reactants: + - O + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 2.6125849268492685 + Ea: 32028.5 + n: 1.485 + type: Arrhenius + products: + - CC(C)[O] + radicalchange: 0 + reactants: + - CH3 + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 21063800.0 + Ea: 0.0 + n: -0.250519 + type: Arrhenius + products: + - C2H2 + - C2H6 + radicalchange: -2 + reactants: + - C2H3 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 7.528910483575204e-08 + Ea: 27421.238666666668 + n: 4.133333333333333 + type: Arrhenius + products: + - CH2OH + - CH3OH + radicalchange: 0 + reactants: + - CH3O + - CH3OH + type: ElementaryReaction +- kinetics: + A: 1100000.0000000002 + Ea: -1828.4080000000001 + n: 0.0 + type: Arrhenius + products: + - H2O + - CO[O] + radicalchange: 0 + reactants: + - OH + - COO + type: ElementaryReaction +- kinetics: + A: 120000.00000000001 + Ea: -8158.8 + n: 0.0 + type: Arrhenius + products: + - O2 + - COO + radicalchange: -2 + reactants: + - HO2 + - CO[O] + type: ElementaryReaction +- kinetics: + A: 0.041000000000000016 + Ea: 42701.904 + n: 2.5 + type: Arrhenius + products: + - H2O2 + - CO[O] + radicalchange: 0 + reactants: + - HO2 + - COO + type: ElementaryReaction +- kinetics: + A: 1.5827306105313487e-10 + Ea: 172882.66666666672 + n: 4.663333333333333 + type: Arrhenius + products: + - CH2O + - CO[O] + radicalchange: 0 + reactants: + - HCO + - COO + type: ElementaryReaction +- kinetics: + A: 4.331279203404594e-06 + Ea: 59744.47466666667 + n: 3.3683333333333336 + type: Arrhenius + products: + - CO[O] + - CH3OH + radicalchange: 0 + reactants: + - CH3O + - COO + type: ElementaryReaction +- kinetics: + A: 8.479370778670153e-13 + Ea: 519.5133333333275 + n: 5.285972222222222 + type: Arrhenius + products: + - CO[O] + - CH3OH + radicalchange: 0 + reactants: + - CH2OH + - COO + type: ElementaryReaction +- kinetics: + A: 1.0000000000000002e-06 + Ea: -31296.3 + n: 3.52 + type: Arrhenius + products: + - CO[O] + - C2H4 + radicalchange: 0 + reactants: + - COO + - C2H3 + type: ElementaryReaction +- kinetics: + A: 4.450000000000003e-09 + Ea: 83127.712 + n: 4.691 + type: Arrhenius + products: + - CH3 + - COO + radicalchange: 0 + reactants: + - CO[O] + - CH4 + type: ElementaryReaction +- kinetics: + A: 3.739456725685876e-16 + Ea: -23932.480000000018 + n: 6.315666666666666 + type: Arrhenius + products: + - CO[O] + - propane + radicalchange: 0 + reactants: + - COO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 6.391395586497202e-10 + Ea: -7266.213333333342 + n: 4.351666666666666 + type: Arrhenius + products: + - CO[O] + - propane + radicalchange: 0 + reactants: + - COO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - COO + - CC(C)O[O] + radicalchange: 0 + reactants: + - CO[O] + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 54000.00000000001 + Ea: 7782.240000000001 + n: 0.0 + type: Arrhenius + products: + - H2 + - CO[O] + radicalchange: 0 + reactants: + - H + - COO + type: ElementaryReaction +- kinetics: + A: 6.614378277661476e-07 + Ea: -24078.910000000003 + n: 3.5549999999999997 + type: Arrhenius + products: + - CO[O] + - CH2CO + radicalchange: 0 + reactants: + - COO + - HCCO + type: ElementaryReaction +- kinetics: + A: 113109.0 + Ea: 0.0 + n: 0.518507 + type: Arrhenius + products: + - COO + radicalchange: -2 + reactants: + - HO2 + - CH3 + type: ElementaryReaction +- kinetics: + A: 11.19285486370657 + Ea: 24455.5 + n: 1.55 + type: Arrhenius + products: + - CH3 + - CO[O] + radicalchange: 0 + reactants: + - CH2(T) + - COO + type: ElementaryReaction +- kinetics: + A: 1210000.0000000002 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO[O] + - C2H2 + radicalchange: 0 + reactants: + - COO + - C2H + type: ElementaryReaction +- kinetics: + A: 1.900000000000001e-05 + Ea: 71546.40000000001 + n: 3.64 + type: Arrhenius + products: + - COO + - C2H5 + radicalchange: 0 + reactants: + - CO[O] + - C2H6 + type: ElementaryReaction +- kinetics: + A: 1.7299999999999985e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CO[O] + - CH3CHO + radicalchange: 0 + reactants: + - COO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 1.5827306105313487e-10 + Ea: 172882.66666666672 + n: 4.663333333333333 + type: Arrhenius + products: + - CO[O] + - CH3CHO + radicalchange: 0 + reactants: + - COO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 143763.79510454807 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - COO + radicalchange: 0 + reactants: + - H2O2 + - CH2(S) + type: ElementaryReaction +- kinetics: + A: 20000000.000000004 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - COO + radicalchange: -2 + reactants: + - OH + - CH3O + type: ElementaryReaction +- kinetics: + A: 5250.69 + Ea: 0.0 + n: 1.27262 + type: Arrhenius + products: + - COO + radicalchange: -2 + reactants: + - H + - CO[O] + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - COO + radicalchange: -2 + reactants: + - HCO + - CO[O] + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - COO + radicalchange: -2 + reactants: + - CH2OH + - CO[O] + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - CH2O + - COO + radicalchange: -2 + reactants: + - CH3O + - CO[O] + type: ElementaryReaction +- kinetics: + A: 21063800.0 + Ea: 0.0 + n: -0.250519 + type: Arrhenius + products: + - C2H2 + - CH3CHO + radicalchange: -2 + reactants: + - C2H3 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 5780000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H2 + - CH3CHO + radicalchange: -2 + reactants: + - C2H3 + - CH3CO + type: ElementaryReaction +- kinetics: + A: 83.538 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - COO + - C2H2 + radicalchange: -2 + reactants: + - CO[O] + - C2H3 + type: ElementaryReaction +- kinetics: + A: 2.9482265235317313 + Ea: 52044.77599999999 + n: 1.9100000000000001 + type: Arrhenius + products: + - CH3OH + - CH2CHO + radicalchange: 0 + reactants: + - CH3O + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 0.056982453439633554 + Ea: 35779.475999999995 + n: 2.125 + type: Arrhenius + products: + - CH3OH + - CH3CO + radicalchange: 0 + reactants: + - CH3O + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 81300.00000000001 + Ea: 15397.1 + n: 0.0 + type: Arrhenius + products: + - CH2CO + - CH3CO + radicalchange: 0 + reactants: + - HCCO + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 1617.2807297145075 + n: 1.42205 + type: Arrhenius + products: + - COO + - CH2CO + radicalchange: -2 + reactants: + - CO[O] + - CH3CO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - COO + - CH2CO + radicalchange: -2 + reactants: + - CO[O] + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - COO + - C2H4 + radicalchange: -2 + reactants: + - CO[O] + - C2H5 + type: ElementaryReaction +- kinetics: + A: 205952000.0 + Ea: 0.0 + n: -1.08436 + type: Arrhenius + products: + - COO + - C=CC + radicalchange: -2 + reactants: + - CO[O] + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 24074.029800798326 + n: 0.0 + type: Arrhenius + products: + - COO + - C=CC + radicalchange: -2 + reactants: + - CO[O] + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 1.4913165441798815e-05 + Ea: 53604.89516550927 + n: 3.5354 + type: Arrhenius + products: + - HCO + - CH2CO + radicalchange: 0 + reactants: + - CH2O + - HCCO + type: ElementaryReaction +- kinetics: + A: 181000.00000000003 + Ea: 54057.299999999996 + n: 0.0 + type: Arrhenius + products: + - HCO + - CH3CHO + radicalchange: 0 + reactants: + - CH2O + - CH3CO + type: ElementaryReaction +- kinetics: + A: 2.8456790109990013e-09 + Ea: 47638.93683333334 + n: 4.364307291666667 + type: Arrhenius + products: + - CH3OH + - CH2CHO + radicalchange: 0 + reactants: + - CH2OH + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 6.0400000000000025e-05 + Ea: 50124.299999999996 + n: 2.95 + type: Arrhenius + products: + - CH3OH + - C[CH]C + radicalchange: 0 + reactants: + - CH2OH + - propane + type: ElementaryReaction +- kinetics: + A: 308.407 + Ea: 0.0 + n: 0.967216 + type: Arrhenius + products: + - CCCOO + radicalchange: -2 + reactants: + - HO2 + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 1100000.0000000002 + Ea: -1828.4080000000001 + n: 0.0 + type: Arrhenius + products: + - H2O + - CCCO[O] + radicalchange: 0 + reactants: + - OH + - CCCOO + type: ElementaryReaction +- kinetics: + A: 120000.00000000001 + Ea: -8158.8 + n: 0.0 + type: Arrhenius + products: + - O2 + - CCCOO + radicalchange: -2 + reactants: + - HO2 + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 1.8400000000000006e-07 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - HO2 + - CCCOO + radicalchange: 0 + reactants: + - H2O2 + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 9.569e-10 + Ea: 177164.00000000006 + n: 4.45 + type: Arrhenius + products: + - CH2O + - CCCO[O] + radicalchange: 0 + reactants: + - HCO + - CCCOO + type: ElementaryReaction +- kinetics: + A: 4.331279203404594e-06 + Ea: 59744.47466666667 + n: 3.3683333333333336 + type: Arrhenius + products: + - CH3OH + - CCCO[O] + radicalchange: 0 + reactants: + - CH3O + - CCCOO + type: ElementaryReaction +- kinetics: + A: 6.589613038714778e-17 + Ea: -22468.08000000002 + n: 6.535 + type: Arrhenius + products: + - CH3OH + - CCCO[O] + radicalchange: 0 + reactants: + - CH2OH + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.0000000000000002e-06 + Ea: -31296.3 + n: 3.52 + type: Arrhenius + products: + - C2H4 + - CCCO[O] + radicalchange: 0 + reactants: + - C2H3 + - CCCOO + type: ElementaryReaction +- kinetics: + A: 4.450000000000003e-09 + Ea: 83127.712 + n: 4.691 + type: Arrhenius + products: + - CH3 + - CCCOO + radicalchange: 0 + reactants: + - CH4 + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CCCO[O] + - propane + radicalchange: 0 + reactants: + - C[CH]C + - CCCOO + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CCCO[O] + - propane + radicalchange: 0 + reactants: + - '[CH2]CC' + - CCCOO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CCCO[O] + - CC(C)OO + radicalchange: 0 + reactants: + - CC(C)O[O] + - CCCOO + type: ElementaryReaction +- kinetics: + A: 9.36493459667499e-07 + Ea: 5221.632 + n: 3.77 + type: Arrhenius + products: + - H2O + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - OH + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.7738989700570383e-06 + Ea: 4783.706666666666 + n: 3.328333333333333 + type: Arrhenius + products: + - HO2 + - CCCOO + radicalchange: 0 + reactants: + - H2O2 + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 1.8400000000000003e-09 + Ea: 29288.0 + n: 4.34 + type: Arrhenius + products: + - C[CH]C + - CCCOO + radicalchange: 0 + reactants: + - '[CH2]CCOO' + - propane + type: ElementaryReaction +- kinetics: + A: 3.2606011715633144e-10 + Ea: 35522.16 + n: 4.81 + type: Arrhenius + products: + - '[CH2]CC' + - CCCOO + radicalchange: 0 + reactants: + - '[CH2]CCOO' + - propane + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CC(C)O[O] + - CCCOO + radicalchange: 0 + reactants: + - '[CH2]CCOO' + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 6.406373712275144e-05 + Ea: 42599.96500000002 + n: 2.8 + type: Arrhenius + products: + - H2 + - CCCO[O] + radicalchange: 0 + reactants: + - H + - CCCOO + type: ElementaryReaction +- kinetics: + A: 0.0055000000000000005 + Ea: 24518.2 + n: 2.81 + type: Arrhenius + products: + - HCO + - CCCOO + radicalchange: 0 + reactants: + - CH2O + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 6.614378277661476e-07 + Ea: -24078.910000000003 + n: 3.5549999999999997 + type: Arrhenius + products: + - CH2CO + - CCCO[O] + radicalchange: 0 + reactants: + - HCCO + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.7300000000000003e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CH3CHO + - CCCO[O] + radicalchange: 0 + reactants: + - CH2CHO + - CCCOO + type: ElementaryReaction +- kinetics: + A: 9.569e-10 + Ea: 177164.00000000006 + n: 4.45 + type: Arrhenius + products: + - CH3CHO + - CCCO[O] + radicalchange: 0 + reactants: + - CH3CO + - CCCOO + type: ElementaryReaction +- kinetics: + A: 9.330000000000003e-11 + Ea: 14644.0 + n: 4.87 + type: Arrhenius + products: + - CH2CO + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - HCCO + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.3660161053223355e-08 + Ea: 23465.964 + n: 4.22 + type: Arrhenius + products: + - CH4 + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - CH3 + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.9000000000000015e-05 + Ea: 71546.40000000001 + n: 3.64 + type: Arrhenius + products: + - C2H5 + - CCCOO + radicalchange: 0 + reactants: + - C2H6 + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 5.153650401590491e-10 + Ea: 21706.243333333332 + n: 4.4714583333333335 + type: Arrhenius + products: + - CH2CHO + - CCCOO + radicalchange: 0 + reactants: + - CH3CHO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 380000.00000000006 + Ea: 30166.6 + n: 0.0 + type: Arrhenius + products: + - CH3CO + - CCCOO + radicalchange: 0 + reactants: + - CH3CHO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - COO + - CCCO[O] + radicalchange: 0 + reactants: + - CO[O] + - CCCOO + type: ElementaryReaction +- kinetics: + A: 6.391395586497202e-10 + Ea: -7266.213333333342 + n: 4.351666666666666 + type: Arrhenius + products: + - CO[O] + - CCCOO + radicalchange: 0 + reactants: + - COO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 0.012000000000000004 + Ea: 65898.0 + n: 2.55 + type: Arrhenius + products: + - CH3OH + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - CH3O + - CCCOO + type: ElementaryReaction +- kinetics: + A: 2.746363148619476e-10 + Ea: 27702.612666666664 + n: 4.602291666666667 + type: Arrhenius + products: + - CH2OH + - CCCOO + radicalchange: 0 + reactants: + - CH3OH + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 5250.69 + Ea: 0.0 + n: 1.27262 + type: Arrhenius + products: + - CCCOO + radicalchange: -2 + reactants: + - H + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 91749900.0 + Ea: 0.0 + n: 0.115342 + type: Arrhenius + products: + - CCCOO + radicalchange: -2 + reactants: + - H + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - CCCOO + radicalchange: -2 + reactants: + - HCO + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 43000000.00000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CCCOO + radicalchange: -2 + reactants: + - HCO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CCCOO + radicalchange: -2 + reactants: + - CH2OH + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CCCOO + radicalchange: -2 + reactants: + - CH2OH + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - CH2O + - CCCOO + radicalchange: -2 + reactants: + - CH3O + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - CCCOO + radicalchange: -2 + reactants: + - CH3O + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 83.538 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H2 + - CCCOO + radicalchange: -2 + reactants: + - C2H3 + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 21063800.0 + Ea: 0.0 + n: -0.250519 + type: Arrhenius + products: + - C2H2 + - CCCOO + radicalchange: -2 + reactants: + - C2H3 + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 1493.9526445390406 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CCCOO + radicalchange: -2 + reactants: + - CH3CO + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CCCOO + radicalchange: -2 + reactants: + - CH3CO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH2CO + - CCCOO + radicalchange: -2 + reactants: + - CH2CHO + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - CCCOO + radicalchange: -2 + reactants: + - CH2CHO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H4 + - CCCOO + radicalchange: -2 + reactants: + - C2H5 + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 68700000.0 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - C2H4 + - CCCOO + radicalchange: -2 + reactants: + - C2H5 + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 3.0623229862704886e-06 + Ea: 39137.416865368075 + n: 3.2951868929516253 + type: Arrhenius + products: + - O2 + - CCCOO + radicalchange: -2 + reactants: + - HO2 + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 205952000.0 + Ea: 0.0 + n: -1.08436 + type: Arrhenius + products: + - C=CC + - CCCOO + radicalchange: -2 + reactants: + - '[CH2]CC' + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 2900000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CC + - CCCOO + radicalchange: -2 + reactants: + - '[CH2]CC' + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 23714.50966851365 + n: 0.0 + type: Arrhenius + products: + - C=CC + - CCCOO + radicalchange: -2 + reactants: + - C[CH]C + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CC + - CCCOO + radicalchange: -2 + reactants: + - C[CH]C + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CCCO[O] + - CCCOO + radicalchange: 0 + reactants: + - '[CH2]CCOO' + - CCCOO + type: ElementaryReaction +- kinetics: + A: 54738.43522365788 + Ea: -2919.162736279068 + n: 0.8849251731022991 + type: Arrhenius + products: + - CCCO[O] + radicalchange: -2 + reactants: + - O + - CCC[O] + type: ElementaryReaction +- kinetics: + A: 20000000.0 + Ea: 0.0 + n: 1.78837e-07 + type: Arrhenius + products: + - CCCOO + radicalchange: -2 + reactants: + - OH + - CCC[O] + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - CCC[O] + radicalchange: -2 + reactants: + - O + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 79400.00000000001 + Ea: 28032.80000000001 + n: 0.0 + type: Arrhenius + products: + - CCC[O] + radicalchange: 0 + reactants: + - CH2O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 46800000.0 + Ea: 124683.0 + n: 1.69 + type: Arrhenius + products: + - HO2 + - C2H4 + radicalchange: 0 + reactants: + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 9.49e+21 + Ea: 149787.19999999998 + n: -2.41 + type: Arrhenius + products: + - O2 + - C2H5 + radicalchange: 0 + reactants: + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 873475.8153492297 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CC(C)O[O] + radicalchange: 0 + reactants: + - CH2(S) + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 1310213.7230238447 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CCCO[O] + radicalchange: 0 + reactants: + - CH2(S) + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 71881.89755227404 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CCCO[O] + radicalchange: 0 + reactants: + - CH2(S) + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 1310213.7230238447 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CCO[O] + radicalchange: 0 + reactants: + - CH2(S) + - CO[O] + type: ElementaryReaction +- kinetics: + A: 15.120000000000005 + Ea: 116399.0 + n: 1.91 + type: Arrhenius + products: + - OH + - C2H3 + radicalchange: 0 + reactants: + - O + - C2H4 + type: ElementaryReaction +- kinetics: + A: 7220000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H2 + - C2H2 + radicalchange: -2 + reactants: + - C2H + - C2H3 + type: ElementaryReaction +- kinetics: + A: 0.0003032550729660545 + Ea: 38708.845000000016 + n: 2.8 + type: Arrhenius + products: + - C2H2 + - CC(C)O[O] + radicalchange: 0 + reactants: + - C2H + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 0.0003032550729660545 + Ea: 38708.845000000016 + n: 2.8 + type: Arrhenius + products: + - C2H2 + - CCCO[O] + radicalchange: 0 + reactants: + - C2H + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.4400000000000003e-05 + Ea: 37405.0 + n: 3.1 + type: Arrhenius + products: + - CH3O + - C2H6 + radicalchange: 0 + reactants: + - CH3OH + - C2H5 + type: ElementaryReaction +- kinetics: + A: 9.90000000000001e-08 + Ea: 71128.0 + n: 4.34 + type: Arrhenius + products: + - CH2CO + - C2H5 + radicalchange: 0 + reactants: + - HCCO + - C2H6 + type: ElementaryReaction +- kinetics: + A: 1.0800000000000002e-09 + Ea: 14644.0 + n: 4.55 + type: Arrhenius + products: + - C2H4 + - C2H5 + radicalchange: 0 + reactants: + - C2H3 + - C2H6 + type: ElementaryReaction +- kinetics: + A: 81300.00000000001 + Ea: 15397.1 + n: 0.0 + type: Arrhenius + products: + - CH3CO + - C2H4 + radicalchange: 0 + reactants: + - C2H3 + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 9.55296053840704e-09 + Ea: 1255.1999999999998 + n: 4.34 + type: Arrhenius + products: + - CH2CHO + - C2H4 + radicalchange: 0 + reactants: + - C2H3 + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 4.4891870088023777e-10 + Ea: 14644.0 + n: 4.71 + type: Arrhenius + products: + - C2H4 + - '[CH2]CC' + radicalchange: 0 + reactants: + - C2H3 + - propane + type: ElementaryReaction +- kinetics: + A: 9.330000000000003e-11 + Ea: 14644.0 + n: 4.87 + type: Arrhenius + products: + - C2H4 + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - C2H3 + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.1920767283895854e-09 + Ea: 22907.4 + n: 4.34 + type: Arrhenius + products: + - CH2CHO + - C2H6 + radicalchange: 0 + reactants: + - CH3CHO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 0.01812000000000001 + Ea: 172520.0 + n: 2.75 + type: Arrhenius + products: + - CH3CHO + - C2H5 + radicalchange: 0 + reactants: + - CH3CO + - C2H6 + type: ElementaryReaction +- kinetics: + A: 873475.8153492297 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CC(C)OO + radicalchange: 0 + reactants: + - CH2(S) + - CCOO + type: ElementaryReaction +- kinetics: + A: 0.27420000000000005 + Ea: 357732.0 + n: 2.53 + type: Arrhenius + products: + - O=CCCOO + radicalchange: 0 + reactants: + - CO + - CCOO + type: ElementaryReaction +- kinetics: + A: 1310213.7230238447 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CCCOO + radicalchange: 0 + reactants: + - CH2(S) + - CCOO + type: ElementaryReaction +- kinetics: + A: 71881.89755227404 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CCCOO + radicalchange: 0 + reactants: + - CH2(S) + - CCOO + type: ElementaryReaction +- kinetics: + A: 6.406373712275144e-05 + Ea: 42599.96500000002 + n: 2.8 + type: Arrhenius + products: + - H2 + - CCO[O] + radicalchange: 0 + reactants: + - H + - CCOO + type: ElementaryReaction +- kinetics: + A: 1100000.0000000002 + Ea: -1828.4080000000001 + n: 0.0 + type: Arrhenius + products: + - H2O + - CCO[O] + radicalchange: 0 + reactants: + - OH + - CCOO + type: ElementaryReaction +- kinetics: + A: 450000.00000000006 + Ea: -5819.944 + n: 0.0 + type: Arrhenius + products: + - O2 + - CCOO + radicalchange: -2 + reactants: + - HO2 + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 1.8400000000000006e-07 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - HO2 + - CCOO + radicalchange: 0 + reactants: + - H2O2 + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 9.569e-10 + Ea: 177164.00000000006 + n: 4.45 + type: Arrhenius + products: + - CH2O + - CCO[O] + radicalchange: 0 + reactants: + - HCO + - CCOO + type: ElementaryReaction +- kinetics: + A: 0.0003032550729660545 + Ea: 38708.845000000016 + n: 2.8 + type: Arrhenius + products: + - C2H2 + - CCO[O] + radicalchange: 0 + reactants: + - C2H + - CCOO + type: ElementaryReaction +- kinetics: + A: 4.331279203404594e-06 + Ea: 59744.47466666667 + n: 3.3683333333333336 + type: Arrhenius + products: + - CH3OH + - CCO[O] + radicalchange: 0 + reactants: + - CH3O + - CCOO + type: ElementaryReaction +- kinetics: + A: 6.589613038714778e-17 + Ea: -22468.08000000002 + n: 6.535 + type: Arrhenius + products: + - CH3OH + - CCO[O] + radicalchange: 0 + reactants: + - CH2OH + - CCOO + type: ElementaryReaction +- kinetics: + A: 6.614378277661476e-07 + Ea: -24078.910000000003 + n: 3.5549999999999997 + type: Arrhenius + products: + - CH2CO + - CCO[O] + radicalchange: 0 + reactants: + - HCCO + - CCOO + type: ElementaryReaction +- kinetics: + A: 1.0000000000000002e-06 + Ea: -31296.3 + n: 3.52 + type: Arrhenius + products: + - C2H4 + - CCO[O] + radicalchange: 0 + reactants: + - C2H3 + - CCOO + type: ElementaryReaction +- kinetics: + A: 4.450000000000003e-09 + Ea: 83127.712 + n: 4.691 + type: Arrhenius + products: + - CH3 + - CCOO + radicalchange: 0 + reactants: + - CH4 + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CCO[O] + - C2H6 + radicalchange: 0 + reactants: + - C2H5 + - CCOO + type: ElementaryReaction +- kinetics: + A: 1.7300000000000003e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CH3CHO + - CCO[O] + radicalchange: 0 + reactants: + - CH2CHO + - CCOO + type: ElementaryReaction +- kinetics: + A: 9.569e-10 + Ea: 177164.00000000006 + n: 4.45 + type: Arrhenius + products: + - CH3CHO + - CCO[O] + radicalchange: 0 + reactants: + - CH3CO + - CCOO + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CCO[O] + - propane + radicalchange: 0 + reactants: + - CCOO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CCO[O] + - propane + radicalchange: 0 + reactants: + - CCOO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CCOO + - CC(C)O[O] + radicalchange: 0 + reactants: + - CCO[O] + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - COO + - CCO[O] + radicalchange: 0 + reactants: + - CO[O] + - CCOO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CCOO + - CCCO[O] + radicalchange: 0 + reactants: + - CCO[O] + - CCCOO + type: ElementaryReaction +- kinetics: + A: 2.5100000000000004e-17 + Ea: -35982.400000000016 + n: 6.77 + type: Arrhenius + products: + - CCO[O] + - CCCOO + radicalchange: 0 + reactants: + - CCOO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 1310213.7230238447 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CCOO + radicalchange: 0 + reactants: + - CH2(S) + - COO + type: ElementaryReaction +- kinetics: + A: 13674500.0 + Ea: 0.0 + n: -0.263863 + type: Arrhenius + products: + - CCOO + radicalchange: -2 + reactants: + - HO2 + - C2H5 + type: ElementaryReaction +- kinetics: + A: 5250.69 + Ea: 0.0 + n: 1.27262 + type: Arrhenius + products: + - CCOO + radicalchange: -2 + reactants: + - H + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - CCOO + radicalchange: -2 + reactants: + - HCO + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CCOO + radicalchange: -2 + reactants: + - CH2OH + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - CH2O + - CCOO + radicalchange: -2 + reactants: + - CH3O + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 83.538 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H2 + - CCOO + radicalchange: -2 + reactants: + - C2H3 + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 1506.9705977385206 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CCOO + radicalchange: -2 + reactants: + - CH3CO + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH2CO + - CCOO + radicalchange: -2 + reactants: + - CH2CHO + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H4 + - CCOO + radicalchange: -2 + reactants: + - C2H5 + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 205952000.0 + Ea: 0.0 + n: -1.08436 + type: Arrhenius + products: + - CCOO + - C=CC + radicalchange: -2 + reactants: + - CCO[O] + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 23753.029542618264 + n: 0.0 + type: Arrhenius + products: + - CCOO + - C=CC + radicalchange: -2 + reactants: + - CCO[O] + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 47211600.0 + Ea: 0.0 + n: -0.372184 + type: Arrhenius + products: + - CH3CHO + - propane + radicalchange: -2 + reactants: + - CC[O] + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 12622180.0 + Ea: 0.0 + n: -0.199393 + type: Arrhenius + products: + - CH3CHO + - propane + radicalchange: -2 + reactants: + - CC[O] + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O + - CH3CHO + radicalchange: -2 + reactants: + - OH + - CC[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O2 + - CH3CHO + radicalchange: -2 + reactants: + - HO2 + - CC[O] + type: ElementaryReaction +- kinetics: + A: 12622180.0 + Ea: 0.0 + n: -0.199393 + type: Arrhenius + products: + - C2H4 + - CH3CHO + radicalchange: -2 + reactants: + - C2H3 + - CC[O] + type: ElementaryReaction +- kinetics: + A: 11916.92 + Ea: 0.0 + n: 0.568208 + type: Arrhenius + products: + - CH4 + - CH3CHO + radicalchange: -2 + reactants: + - CH3 + - CC[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3CHO + - CC(C)OO + radicalchange: -2 + reactants: + - CC[O] + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 0.27420000000000005 + Ea: 357732.0 + n: 2.53 + type: Arrhenius + products: + - '[O]CCC=O' + radicalchange: 0 + reactants: + - CO + - CC[O] + type: ElementaryReaction +- kinetics: + A: 37780.32 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - HO2 + - CH3CHO + radicalchange: 0 + reactants: + - O2 + - CC[O] + type: ElementaryReaction +- kinetics: + A: 964000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CH3CHO + radicalchange: -2 + reactants: + - HCO + - CC[O] + type: ElementaryReaction +- kinetics: + A: 11916.92 + Ea: 0.0 + n: 0.568208 + type: Arrhenius + products: + - H2 + - CH3CHO + radicalchange: -2 + reactants: + - H + - CC[O] + type: ElementaryReaction +- kinetics: + A: 0.0002160000000000001 + Ea: 15899.2 + n: 2.97 + type: Arrhenius + products: + - CC[O] + radicalchange: 0 + reactants: + - CH2O + - CH3 + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3OH + - CH3CHO + radicalchange: -2 + reactants: + - CH3O + - CC[O] + type: ElementaryReaction +- kinetics: + A: 964000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - CH3CHO + radicalchange: -2 + reactants: + - CH2OH + - CC[O] + type: ElementaryReaction +- kinetics: + A: 12622180.0 + Ea: 0.0 + n: -0.199393 + type: Arrhenius + products: + - CH2CO + - CH3CHO + radicalchange: -2 + reactants: + - HCCO + - CC[O] + type: ElementaryReaction +- kinetics: + A: 12622180.0 + Ea: 0.0 + n: -0.199393 + type: Arrhenius + products: + - CH3CHO + - CH3CHO + radicalchange: -2 + reactants: + - CH2CHO + - CC[O] + type: ElementaryReaction +- kinetics: + A: 47211600.0 + Ea: 0.0 + n: -0.372184 + type: Arrhenius + products: + - CH3CHO + - CH3CHO + radicalchange: -2 + reactants: + - CH3CO + - CC[O] + type: ElementaryReaction +- kinetics: + A: 12622180.0 + Ea: 0.0 + n: -0.199393 + type: Arrhenius + products: + - CH3CHO + - C2H6 + radicalchange: -2 + reactants: + - C2H5 + - CC[O] + type: ElementaryReaction +- kinetics: + A: 143763.79510454807 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CC(C)[O] + radicalchange: 0 + reactants: + - CH2(S) + - CC[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - OH + - CH3CHO + radicalchange: -2 + reactants: + - O + - CC[O] + type: ElementaryReaction +- kinetics: + A: 11916.92 + Ea: 0.0 + n: 0.568208 + type: Arrhenius + products: + - CH3 + - CH3CHO + radicalchange: -2 + reactants: + - CH2(T) + - CC[O] + type: ElementaryReaction +- kinetics: + A: 12060000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H2 + - CH3CHO + radicalchange: -2 + reactants: + - C2H + - CC[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - COO + - CH3CHO + radicalchange: -2 + reactants: + - CO[O] + - CC[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3CHO + - CCCOO + radicalchange: -2 + reactants: + - CC[O] + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 12622180.0 + Ea: 0.0 + n: -0.199393 + type: Arrhenius + products: + - CH3CHO + - CCCOO + radicalchange: -2 + reactants: + - CC[O] + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 1310213.7230238447 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CCC[O] + radicalchange: 0 + reactants: + - CH2(S) + - CC[O] + type: ElementaryReaction +- kinetics: + A: 71881.89755227404 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CCC[O] + radicalchange: 0 + reactants: + - CH2(S) + - CC[O] + type: ElementaryReaction +- kinetics: + A: 2980000000000000.0 + Ea: 257734.40000000002 + n: -0.09 + type: Arrhenius + products: + - O + - CC[O] + radicalchange: 2 + reactants: + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 20000000.0 + Ea: 0.0 + n: 1.78837e-07 + type: Arrhenius + products: + - CCOO + radicalchange: -2 + reactants: + - OH + - CC[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3CHO + - CCOO + radicalchange: -2 + reactants: + - CC[O] + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 215645.6926568221 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CC[O] + radicalchange: 0 + reactants: + - CH2(S) + - CH3O + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - CC[O] + radicalchange: -2 + reactants: + - O + - C2H5 + type: ElementaryReaction +- kinetics: + A: 9600.000000000002 + Ea: 17447.3 + n: 0.935 + type: Arrhenius + products: + - CC[O] + radicalchange: 0 + reactants: + - H + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 1.2983643556413586e-05 + Ea: 37823.340000000004 + n: 3.38 + type: Arrhenius + products: + - HCO + - CH3OH + radicalchange: 0 + reactants: + - CH2O + - CH2OH + type: ElementaryReaction +- kinetics: + A: 380000.00000000006 + Ea: 30166.6 + n: 0.0 + type: Arrhenius + products: + - CH3CO + - CH3CHO + radicalchange: 0 + reactants: + - CH2CHO + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 0.059198481816646845 + Ea: 305306.3333333333 + n: 2.3675 + type: Arrhenius + products: + - '[O]OC=O' + radicalchange: 0 + reactants: + - HO2 + - CO + type: ElementaryReaction +- kinetics: + A: 7000000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - '[O]OC=O' + radicalchange: 0 + reactants: + - O2 + - HCO + type: ElementaryReaction +- kinetics: + A: 283109428.56984997 + Ea: 164793.66666666672 + n: 1.3233333333333333 + type: Arrhenius + products: + - OH + - CO2 + radicalchange: 0 + reactants: + - '[O]OC=O' + type: ElementaryReaction +- kinetics: + A: 2.54e-07 + Ea: 223258.0 + n: 3.7 + type: Arrhenius + products: + - O=COO + radicalchange: 0 + reactants: + - H2O2 + - CO + type: ElementaryReaction +- kinetics: + A: 54000.00000000001 + Ea: 7782.240000000001 + n: 0.0 + type: Arrhenius + products: + - H2 + - '[O]OC=O' + radicalchange: 0 + reactants: + - H + - O=COO + type: ElementaryReaction +- kinetics: + A: 1100000.0000000002 + Ea: -1828.4080000000001 + n: 0.0 + type: Arrhenius + products: + - H2O + - '[O]OC=O' + radicalchange: 0 + reactants: + - OH + - O=COO + type: ElementaryReaction +- kinetics: + A: 120000.00000000001 + Ea: -8158.8 + n: 0.0 + type: Arrhenius + products: + - O2 + - O=COO + radicalchange: -2 + reactants: + - HO2 + - '[O]OC=O' + type: ElementaryReaction +- kinetics: + A: 0.041000000000000016 + Ea: 42701.90400000001 + n: 2.5 + type: Arrhenius + products: + - H2O2 + - '[O]OC=O' + radicalchange: 0 + reactants: + - HO2 + - O=COO + type: ElementaryReaction +- kinetics: + A: 0.04120000000000001 + Ea: 42718.6 + n: 2.5 + type: Arrhenius + products: + - HCO + - O=COO + radicalchange: 0 + reactants: + - '[O]OC=O' + - CH2O + type: ElementaryReaction +- kinetics: + A: 4.331279203404594e-06 + Ea: 59744.47466666667 + n: 3.3683333333333336 + type: Arrhenius + products: + - '[O]OC=O' + - CH3OH + radicalchange: 0 + reactants: + - O=COO + - CH3O + type: ElementaryReaction +- kinetics: + A: 5.766281297335395e-08 + Ea: 57417.03200000001 + n: 4.245 + type: Arrhenius + products: + - O=COO + - CH2OH + radicalchange: 0 + reactants: + - '[O]OC=O' + - CH3OH + type: ElementaryReaction +- kinetics: + A: 6.614378277661476e-07 + Ea: -24078.910000000003 + n: 3.5549999999999997 + type: Arrhenius + products: + - '[O]OC=O' + - CH2CO + radicalchange: 0 + reactants: + - O=COO + - HCCO + type: ElementaryReaction +- kinetics: + A: 1.0000000000000002e-06 + Ea: -31296.3 + n: 3.52 + type: Arrhenius + products: + - '[O]OC=O' + - C2H4 + radicalchange: 0 + reactants: + - O=COO + - C2H3 + type: ElementaryReaction +- kinetics: + A: 4.450000000000003e-09 + Ea: 83127.712 + n: 4.691 + type: Arrhenius + products: + - O=COO + - CH3 + radicalchange: 0 + reactants: + - '[O]OC=O' + - CH4 + type: ElementaryReaction +- kinetics: + A: 1.9000000000000015e-05 + Ea: 71546.40000000001 + n: 3.64 + type: Arrhenius + products: + - O=COO + - C2H5 + radicalchange: 0 + reactants: + - '[O]OC=O' + - C2H6 + type: ElementaryReaction +- kinetics: + A: 11000000.000000002 + Ea: 97269.63199999998 + n: 0.0 + type: Arrhenius + products: + - O=COO + - CH2CHO + radicalchange: 0 + reactants: + - '[O]OC=O' + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 17000000.000000004 + Ea: 68169.912 + n: 0.0 + type: Arrhenius + products: + - O=COO + - CH3CO + radicalchange: 0 + reactants: + - '[O]OC=O' + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 3.739456725685876e-16 + Ea: -23932.480000000018 + n: 6.315666666666666 + type: Arrhenius + products: + - '[O]OC=O' + - propane + radicalchange: 0 + reactants: + - O=COO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 6.391395586497202e-10 + Ea: -7266.213333333342 + n: 4.351666666666666 + type: Arrhenius + products: + - '[O]OC=O' + - propane + radicalchange: 0 + reactants: + - O=COO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - O=COO + - CC(C)O[O] + radicalchange: 0 + reactants: + - '[O]OC=O' + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - O=COO + - CO[O] + radicalchange: 0 + reactants: + - '[O]OC=O' + - COO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - O=COO + - CCCO[O] + radicalchange: 0 + reactants: + - '[O]OC=O' + - CCCOO + type: ElementaryReaction +- kinetics: + A: 6.391395586497202e-10 + Ea: -7266.213333333342 + n: 4.351666666666666 + type: Arrhenius + products: + - '[O]OC=O' + - CCCOO + radicalchange: 0 + reactants: + - O=COO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - O=COO + - CCO[O] + radicalchange: 0 + reactants: + - '[O]OC=O' + - CCOO + type: ElementaryReaction +- kinetics: + A: 106477.0 + Ea: 0.0 + n: 0.348287 + type: Arrhenius + products: + - O=COO + radicalchange: -2 + reactants: + - HO2 + - HCO + type: ElementaryReaction +- kinetics: + A: 5250.69 + Ea: 0.0 + n: 1.27262 + type: Arrhenius + products: + - O=COO + radicalchange: -2 + reactants: + - H + - '[O]OC=O' + type: ElementaryReaction +- kinetics: + A: 8700000.000000002 + Ea: 19874.0 + n: 0.0 + type: Arrhenius + products: + - OH + - '[O]OC=O' + radicalchange: 0 + reactants: + - O + - O=COO + type: ElementaryReaction +- kinetics: + A: 4000.000000000001 + Ea: 35886.200000000004 + n: 1.39 + type: Arrhenius + products: + - OH + - '[O]OC=O' + radicalchange: 0 + reactants: + - O + - O=COO + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - O=COO + radicalchange: -2 + reactants: + - HCO + - '[O]OC=O' + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - O=COO + radicalchange: -2 + reactants: + - '[O]OC=O' + - CH2OH + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - CH2O + - O=COO + radicalchange: -2 + reactants: + - '[O]OC=O' + - CH3O + type: ElementaryReaction +- kinetics: + A: 83.538 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - O=COO + - C2H2 + radicalchange: -2 + reactants: + - '[O]OC=O' + - C2H3 + type: ElementaryReaction +- kinetics: + A: 380000.00000000006 + Ea: 30166.6 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - CH3CO + radicalchange: 0 + reactants: + - CH2OH + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - O=COO + - CH2CO + radicalchange: -2 + reactants: + - '[O]OC=O' + - CH3CO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=COO + - CH2CO + radicalchange: -2 + reactants: + - '[O]OC=O' + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - O=COO + - C2H4 + radicalchange: -2 + reactants: + - '[O]OC=O' + - C2H5 + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=COO + - CH3CHO + radicalchange: -2 + reactants: + - '[O]OC=O' + - CC[O] + type: ElementaryReaction +- kinetics: + A: 205952000.0 + Ea: 0.0 + n: -1.08436 + type: Arrhenius + products: + - O=COO + - C=CC + radicalchange: -2 + reactants: + - '[O]OC=O' + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 15527.336027926258 + n: 0.0 + type: Arrhenius + products: + - O=COO + - C=CC + radicalchange: -2 + reactants: + - '[O]OC=O' + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O + - CO2 + radicalchange: -2 + reactants: + - OH + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - propane + radicalchange: -2 + reactants: + - '[O]C=O' + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - propane + radicalchange: -2 + reactants: + - '[O]C=O' + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - HO2 + - CO2 + radicalchange: 0 + reactants: + - O2 + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O2 + - CO2 + radicalchange: -2 + reactants: + - HO2 + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CH2O + radicalchange: -2 + reactants: + - HCO + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - C2H4 + radicalchange: -2 + reactants: + - '[O]C=O' + - C2H3 + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CH4 + radicalchange: -2 + reactants: + - '[O]C=O' + - CH3 + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - CC(C)OO + radicalchange: -2 + reactants: + - '[O]C=O' + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - CH3OH + radicalchange: -2 + reactants: + - '[O]C=O' + - CH3O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CH3OH + radicalchange: -2 + reactants: + - '[O]C=O' + - CH2OH + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - OH + - CO2 + radicalchange: -2 + reactants: + - O + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - H2 + - CO2 + radicalchange: -2 + reactants: + - H + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CH3 + radicalchange: -2 + reactants: + - '[O]C=O' + - CH2(T) + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - C2H2 + radicalchange: -2 + reactants: + - '[O]C=O' + - C2H + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CH2CO + radicalchange: -2 + reactants: + - '[O]C=O' + - HCCO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - C2H6 + radicalchange: -2 + reactants: + - '[O]C=O' + - C2H5 + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CH3CHO + radicalchange: -2 + reactants: + - '[O]C=O' + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CH3CHO + radicalchange: -2 + reactants: + - '[O]C=O' + - CH3CO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - COO + radicalchange: -2 + reactants: + - '[O]C=O' + - CO[O] + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - CCCOO + radicalchange: -2 + reactants: + - '[O]C=O' + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CCCOO + radicalchange: -2 + reactants: + - '[O]C=O' + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - CCOO + radicalchange: -2 + reactants: + - '[O]C=O' + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 109476.87044731576 + Ea: -2919.162736279068 + n: 0.8849251731022991 + type: Arrhenius + products: + - '[O]OC=O' + radicalchange: -2 + reactants: + - O + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 40000000.0 + Ea: 0.0 + n: 1.78837e-07 + type: Arrhenius + products: + - O=COO + radicalchange: -2 + reactants: + - OH + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - O=COO + radicalchange: -2 + reactants: + - '[O]C=O' + - '[O]OC=O' + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - '[O]C=O' + radicalchange: -2 + reactants: + - O + - HCO + type: ElementaryReaction +- kinetics: + A: 114028.39534581288 + Ea: 52606.61602615702 + n: 0.8482258608539495 + type: Arrhenius + products: + - '[O]C=O' + radicalchange: 0 + reactants: + - H + - CO2 + type: ElementaryReaction +- kinetics: + A: 2600000000.0 + Ea: 142674.39999999994 + n: 1.2 + type: Arrhenius + products: + - HO2 + - CH2CO + radicalchange: 0 + reactants: + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 3010000.0000000005 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CC(=O)O[O] + radicalchange: 0 + reactants: + - O2 + - CH3CO + type: ElementaryReaction +- kinetics: + A: 5.3e+16 + Ea: 123428.0 + n: -1.0 + type: Arrhenius + products: + - HO2 + - CH2CO + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 2300000000.0 + Ea: 97068.8 + n: 0.75 + type: Arrhenius + products: + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 203262.0 + Ea: 0.0 + n: 0.35323 + type: Arrhenius + products: + - '[O]OCC(=O)OO' + radicalchange: 0 + reactants: + - O2 + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 54000.00000000001 + Ea: 7782.240000000001 + n: 0.0 + type: Arrhenius + products: + - H2 + - CC(=O)O[O] + radicalchange: 0 + reactants: + - H + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 1100000.0000000002 + Ea: -1828.4080000000001 + n: 0.0 + type: Arrhenius + products: + - H2O + - CC(=O)O[O] + radicalchange: 0 + reactants: + - OH + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 120000.00000000001 + Ea: -8158.8 + n: 0.0 + type: Arrhenius + products: + - O2 + - CC(=O)OO + radicalchange: -2 + reactants: + - HO2 + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 0.041000000000000016 + Ea: 44089.40000000043 + n: 2.5 + type: Arrhenius + products: + - H2O2 + - CC(=O)O[O] + radicalchange: 0 + reactants: + - HO2 + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 0.04120000000000001 + Ea: 42718.6 + n: 2.5 + type: Arrhenius + products: + - HCO + - CC(=O)OO + radicalchange: 0 + reactants: + - CH2O + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 4.331279203404594e-06 + Ea: 59744.47466666667 + n: 3.3683333333333336 + type: Arrhenius + products: + - CH3OH + - CC(=O)O[O] + radicalchange: 0 + reactants: + - CH3O + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 5.766281297335395e-08 + Ea: 57417.03200000001 + n: 4.245 + type: Arrhenius + products: + - CH2OH + - CC(=O)OO + radicalchange: 0 + reactants: + - CH3OH + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 6.614378277661476e-07 + Ea: -24078.910000000003 + n: 3.5549999999999997 + type: Arrhenius + products: + - CH2CO + - CC(=O)O[O] + radicalchange: 0 + reactants: + - HCCO + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 1.0000000000000002e-06 + Ea: -31296.3 + n: 3.52 + type: Arrhenius + products: + - CC(=O)O[O] + - C2H4 + radicalchange: 0 + reactants: + - C2H3 + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 4.450000000000003e-09 + Ea: 83127.712 + n: 4.691 + type: Arrhenius + products: + - CH3 + - CC(=O)OO + radicalchange: 0 + reactants: + - CH4 + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 1.9000000000000015e-05 + Ea: 71546.40000000001 + n: 3.64 + type: Arrhenius + products: + - CC(=O)OO + - C2H5 + radicalchange: 0 + reactants: + - CC(=O)O[O] + - C2H6 + type: ElementaryReaction +- kinetics: + A: 11000000.000000002 + Ea: 97269.63199999998 + n: 0.0 + type: Arrhenius + products: + - CH2CHO + - CC(=O)OO + radicalchange: 0 + reactants: + - CC(=O)O[O] + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 17000000.000000004 + Ea: 68169.912 + n: 0.0 + type: Arrhenius + products: + - CH3CO + - CC(=O)OO + radicalchange: 0 + reactants: + - CC(=O)O[O] + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 5600000.000000001 + Ea: 73998.2 + n: 0.0 + type: Arrhenius + products: + - CC(=O)OO + - C[CH]C + radicalchange: 0 + reactants: + - CC(=O)O[O] + - propane + type: ElementaryReaction +- kinetics: + A: 6.391395586497202e-10 + Ea: -7266.213333333342 + n: 4.351666666666666 + type: Arrhenius + products: + - CC(=O)O[O] + - propane + radicalchange: 0 + reactants: + - CC(=O)OO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CC(=O)OO + - CC(C)O[O] + radicalchange: 0 + reactants: + - CC(=O)O[O] + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CO[O] + - CC(=O)OO + radicalchange: 0 + reactants: + - COO + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CC(=O)OO + - CCCO[O] + radicalchange: 0 + reactants: + - CC(=O)O[O] + - CCCOO + type: ElementaryReaction +- kinetics: + A: 6.391395586497202e-10 + Ea: -7266.213333333342 + n: 4.351666666666666 + type: Arrhenius + products: + - CC(=O)O[O] + - CCCOO + radicalchange: 0 + reactants: + - CC(=O)OO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CC(=O)OO + - CCO[O] + radicalchange: 0 + reactants: + - CC(=O)O[O] + - CCOO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - '[O]OC=O' + - CC(=O)OO + radicalchange: 0 + reactants: + - O=COO + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 0.0027000000000000023 + Ea: 21769.352000000003 + n: 3.1 + type: Arrhenius + products: + - H2 + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - H + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 85000000.00000001 + Ea: 22229.592 + n: 0.0 + type: Arrhenius + products: + - H2O + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - OH + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 1.7299999999999985e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - O2 + - CC(=O)OO + radicalchange: -2 + reactants: + - HO2 + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 11000000.000000002 + Ea: 97269.63199999998 + n: 0.0 + type: Arrhenius + products: + - H2O2 + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - HO2 + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 1.2983643556413586e-05 + Ea: 37823.340000000004 + n: 3.38 + type: Arrhenius + products: + - HCO + - CC(=O)OO + radicalchange: 0 + reactants: + - CH2O + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 2.9482265235317313 + Ea: 52044.77599999999 + n: 1.9100000000000001 + type: Arrhenius + products: + - CH3OH + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - CH3O + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 4.194233338505158e-09 + Ea: 55719.441796296305 + n: 4.3805480324074075 + type: Arrhenius + products: + - CH2OH + - CC(=O)OO + radicalchange: 0 + reactants: + - CH3OH + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 6.190982984825228e-09 + Ea: 50626.40000000001 + n: 4.34 + type: Arrhenius + products: + - CH2CO + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - HCCO + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 9.55296053840704e-09 + Ea: 1255.1999999999998 + n: 4.34 + type: Arrhenius + products: + - '[CH2]C(=O)OO' + - C2H4 + radicalchange: 0 + reactants: + - C2H3 + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 1.925841394426335e-06 + Ea: 22038.21902 + n: 3.8002433333333334 + type: Arrhenius + products: + - CH4 + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - CH3 + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 2.2740074926801843e-08 + Ea: 67494.89333333333 + n: 4.418333333333333 + type: Arrhenius + products: + - CC(=O)OO + - C2H5 + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - C2H6 + type: ElementaryReaction +- kinetics: + A: 2.8456790109990013e-09 + Ea: 47638.93683333334 + n: 4.364307291666667 + type: Arrhenius + products: + - CH2CHO + - CC(=O)OO + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 380000.00000000006 + Ea: 30166.6 + n: 0.0 + type: Arrhenius + products: + - CH3CO + - CC(=O)OO + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 4.095755930565032e-08 + Ea: 55706.971428571436 + n: 4.1414285714285715 + type: Arrhenius + products: + - CC(=O)OO + - C[CH]C + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - propane + type: ElementaryReaction +- kinetics: + A: 3.0159625280697264e-07 + Ea: 49891.41066666666 + n: 3.9941666666666666 + type: Arrhenius + products: + - CC(=O)OO + - '[CH2]CC' + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - propane + type: ElementaryReaction +- kinetics: + A: 1.7300000000000003e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CC(=O)OO + - CC(C)O[O] + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 1.7299999999999985e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CO[O] + - CC(=O)OO + radicalchange: 0 + reactants: + - COO + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 1.7300000000000003e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CC(=O)OO + - CCCO[O] + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.9999999999999995e-06 + Ea: 32287.927999999993 + n: 3.57 + type: Arrhenius + products: + - CC(=O)OO + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CCCOO + type: ElementaryReaction +- kinetics: + A: 1.7300000000000003e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CC(=O)OO + - CCO[O] + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CCOO + type: ElementaryReaction +- kinetics: + A: 1.7299999999999985e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - '[O]OC=O' + - CC(=O)OO + radicalchange: 0 + reactants: + - O=COO + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 1505000.0 + Ea: 0.0 + n: 1.79841e-08 + type: Arrhenius + products: + - CC(=O)OO + radicalchange: -2 + reactants: + - HO2 + - CH3CO + type: ElementaryReaction +- kinetics: + A: 5250.69 + Ea: 0.0 + n: 1.27262 + type: Arrhenius + products: + - CC(=O)OO + radicalchange: -2 + reactants: + - H + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 78286700.0 + Ea: 0.0 + n: 0.0631113 + type: Arrhenius + products: + - CC(=O)OO + radicalchange: -2 + reactants: + - H + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - CC(=O)OO + radicalchange: -2 + reactants: + - HCO + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 20736441.35332769 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CO + - CC(=O)OO + radicalchange: -2 + reactants: + - HCO + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - CC(=O)OO + radicalchange: -2 + reactants: + - '[O]C=O' + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CO2 + - CC(=O)OO + radicalchange: -2 + reactants: + - '[O]C=O' + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CC(=O)OO + radicalchange: -2 + reactants: + - CH2OH + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CC(=O)OO + radicalchange: -2 + reactants: + - CH2OH + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - CH2O + - CC(=O)OO + radicalchange: -2 + reactants: + - CH3O + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 1107.4499999999998 + Ea: 0.0 + n: 1.26281 + type: Arrhenius + products: + - CH2O + - CC(=O)OO + radicalchange: -2 + reactants: + - CH3O + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 83.538 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H2 + - CC(=O)OO + radicalchange: -2 + reactants: + - C2H3 + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 21063800.0 + Ea: 0.0 + n: -0.250519 + type: Arrhenius + products: + - C2H2 + - CC(=O)OO + radicalchange: -2 + reactants: + - C2H3 + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CC(=O)OO + radicalchange: -2 + reactants: + - CH3CO + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CC(=O)OO + radicalchange: -2 + reactants: + - CH3CO + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH2CO + - CC(=O)OO + radicalchange: -2 + reactants: + - CH2CHO + - CC(=O)O[O] + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - CC(=O)OO + radicalchange: -2 + reactants: + - CH2CHO + - '[CH2]C(=O)OO' + type: ElementaryReaction +- kinetics: + A: 125.30699999999999 + Ea: 0.0 + n: 1.71947 + type: Arrhenius + products: + - C2H4 + - CC(=O)OO + radicalchange: -2 + reactants: + - CC(=O)O[O] + - C2H5 + type: ElementaryReaction +- kinetics: + A: 68700000.0 + Ea: 0.0 + n: -0.35 + type: Arrhenius + products: + - C2H4 + - CC(=O)OO + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - C2H5 + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3CHO + - CC(=O)OO + radicalchange: -2 + reactants: + - CC(=O)O[O] + - CC[O] + type: ElementaryReaction +- kinetics: + A: 12622180.0 + Ea: 0.0 + n: -0.199393 + type: Arrhenius + products: + - CH3CHO + - CC(=O)OO + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - CC[O] + type: ElementaryReaction +- kinetics: + A: 205952000.0 + Ea: 0.0 + n: -1.08436 + type: Arrhenius + products: + - CC(=O)OO + - C=CC + radicalchange: -2 + reactants: + - CC(=O)O[O] + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 2900000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CC(=O)OO + - C=CC + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 14063.547139299628 + n: 0.0 + type: Arrhenius + products: + - CC(=O)OO + - C=CC + radicalchange: -2 + reactants: + - CC(=O)O[O] + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 300000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CC(=O)OO + - C=CC + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 1.7299999999999985e-16 + Ea: -8953.76 + n: 6.3 + type: Arrhenius + products: + - CC(=O)O[O] + - CC(=O)OO + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 0.32000000000000006 + Ea: -14644.0 + n: 2.03 + type: Arrhenius + products: + - C[CH]CO + radicalchange: 0 + reactants: + - OH + - C=CC + type: ElementaryReaction +- kinetics: + A: 5.71 + Ea: 105562.0 + n: 3.021 + type: Arrhenius + products: + - CCC[O] + radicalchange: 0 + reactants: + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 7127620.0 + Ea: 0.0 + n: -0.0535546 + type: Arrhenius + products: + - CC(CO)O[O] + radicalchange: 0 + reactants: + - O2 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 501.4000000000002 + Ea: 3179.84 + n: 1.733 + type: Arrhenius + products: + - C[CH]CO + radicalchange: 0 + reactants: + - H + - C=CCO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 22283.27693957264 + n: 0.0 + type: Arrhenius + products: + - H2O2 + - C=CCO + radicalchange: -2 + reactants: + - HO2 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 72101.29891593874 + n: 0.0 + type: Arrhenius + products: + - HO2 + - C=CCO + radicalchange: 0 + reactants: + - O2 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 24244.566989112955 + n: 0.0 + type: Arrhenius + products: + - C=CCO + - CC(C)OO + radicalchange: -2 + reactants: + - C[CH]CO + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 24035.474946754293 + n: 0.0 + type: Arrhenius + products: + - C=CCO + - CCCOO + radicalchange: -2 + reactants: + - C[CH]CO + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 24397.95620618318 + n: 0.0 + type: Arrhenius + products: + - COO + - C=CCO + radicalchange: -2 + reactants: + - CO[O] + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 24074.3129110315 + n: 0.0 + type: Arrhenius + products: + - CCOO + - C=CCO + radicalchange: -2 + reactants: + - CCO[O] + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 2937000000.0 + Ea: 125938.0 + n: 1.17 + type: Arrhenius + products: + - HO2 + - C=CCO + radicalchange: 0 + reactants: + - CC(CO)O[O] + type: ElementaryReaction +- kinetics: + A: 104369.0 + Ea: 0.0 + n: 0.705194 + type: Arrhenius + products: + - C=CCO + radicalchange: -2 + reactants: + - CH2OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 11468.768179331846 + n: 0.0 + type: Arrhenius + products: + - OH + - C=CCO + radicalchange: -2 + reactants: + - O + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 10658.661126581288 + n: 0.0 + type: Arrhenius + products: + - H2 + - C=CCO + radicalchange: -2 + reactants: + - H + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 4344.929484165115 + n: 0.0 + type: Arrhenius + products: + - H2O + - C=CCO + radicalchange: -2 + reactants: + - OH + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3 + - C=CCO + radicalchange: -2 + reactants: + - CH2(T) + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C=CCO + radicalchange: -2 + reactants: + - HCO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H2 + - C=CCO + radicalchange: -2 + reactants: + - C2H + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 10138.857671912094 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C=CCO + radicalchange: -2 + reactants: + - CH3O + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3OH + - C=CCO + radicalchange: -2 + reactants: + - CH2OH + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2CO + - C=CCO + radicalchange: -2 + reactants: + - HCCO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H4 + - C=CCO + radicalchange: -2 + reactants: + - C2H3 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH4 + - C=CCO + radicalchange: -2 + reactants: + - CH3 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C2H6 + - C=CCO + radicalchange: -2 + reactants: + - C2H5 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3CHO + - C=CCO + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH3CHO + - C=CCO + radicalchange: -2 + reactants: + - CH3CO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CCO + - propane + radicalchange: -2 + reactants: + - C[CH]C + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CCO + - propane + radicalchange: -2 + reactants: + - '[CH2]CC' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - C=CCO + - CCCOO + radicalchange: -2 + reactants: + - C[CH]CO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 15775.31202232007 + n: 0.0 + type: Arrhenius + products: + - O=COO + - C=CCO + radicalchange: -2 + reactants: + - '[O]OC=O' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 14297.060986004617 + n: 0.0 + type: Arrhenius + products: + - CC(=O)OO + - C=CCO + radicalchange: -2 + reactants: + - CC(=O)O[O] + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 150000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CC(=O)OO + - C=CCO + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 1840000000.0 + Ea: 109956.0 + n: 0.82 + type: Arrhenius + products: + - CC([CH]O)OO + radicalchange: 0 + reactants: + - CC(CO)O[O] + type: ElementaryReaction +- kinetics: + A: 1380000000000.0 + Ea: 45643.3 + n: 0.0 + type: Arrhenius + products: + - OH + - CC1OC1O + radicalchange: 0 + reactants: + - CC([CH]O)OO + type: ElementaryReaction +- kinetics: + A: 2.54e-07 + Ea: 223258.0 + n: 3.7 + type: Arrhenius + products: + - O=CO + radicalchange: 0 + reactants: + - H2O + - CO + type: ElementaryReaction +- kinetics: + A: 1510.0000000000002 + Ea: 309198.0 + n: 1.23 + type: Arrhenius + products: + - O=CO + radicalchange: 0 + reactants: + - H2 + - CO2 + type: ElementaryReaction +- kinetics: + A: 1510.0000000000002 + Ea: 309198.0 + n: 1.23 + type: Arrhenius + products: + - O=CO + radicalchange: 0 + reactants: + - H2 + - CO2 + type: ElementaryReaction +- kinetics: + A: 4000.0000000000005 + Ea: 35886.200000000004 + n: 1.39 + type: Arrhenius + products: + - OH + - O=CO + radicalchange: 0 + reactants: + - H + - O=COO + type: ElementaryReaction +- kinetics: + A: 1.2000000000000002 + Ea: -1046.0 + n: 2.0 + type: Arrhenius + products: + - H2O + - '[O]C=O' + radicalchange: 0 + reactants: + - OH + - O=CO + type: ElementaryReaction +- kinetics: + A: 1.398e-07 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - HO2 + - O=CO + radicalchange: 0 + reactants: + - H2O2 + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 1.4200000000000003e-13 + Ea: 38580.664000000004 + n: 5.64 + type: Arrhenius + products: + - HCO + - O=CO + radicalchange: 0 + reactants: + - '[O]C=O' + - CH2O + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - CH3O + radicalchange: 0 + reactants: + - '[O]C=O' + - CH3OH + type: ElementaryReaction +- kinetics: + A: 4.5120000000000074e-13 + Ea: 50375.35999999998 + n: 5.77 + type: Arrhenius + products: + - O=CO + - CH2OH + radicalchange: 0 + reactants: + - '[O]C=O' + - CH3OH + type: ElementaryReaction +- kinetics: + A: 8.4e-09 + Ea: 103257.0 + n: 4.36 + type: Arrhenius + products: + - O=CO + - HCCO + radicalchange: 0 + reactants: + - '[O]C=O' + - CH2CO + type: ElementaryReaction +- kinetics: + A: 1.680000000000001e-08 + Ea: 103257.0 + n: 4.36 + type: Arrhenius + products: + - O=CO + - C2H3 + radicalchange: 0 + reactants: + - '[O]C=O' + - C2H4 + type: ElementaryReaction +- kinetics: + A: 0.8200000000000006 + Ea: 30117.417191833418 + n: 1.87 + type: Arrhenius + products: + - '[O]C=O' + - CH4 + radicalchange: 0 + reactants: + - O=CO + - CH3 + type: ElementaryReaction +- kinetics: + A: 4.5120000000000074e-13 + Ea: 50375.35999999998 + n: 5.77 + type: Arrhenius + products: + - O=CO + - CH2CHO + radicalchange: 0 + reactants: + - '[O]C=O' + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 0.11396490687926711 + Ea: 35779.475999999995 + n: 2.125 + type: Arrhenius + products: + - O=CO + - CH3CO + radicalchange: 0 + reactants: + - '[O]C=O' + - CH3CHO + type: ElementaryReaction +- kinetics: + A: 1569713.3496278876 + Ea: 55040.0 + n: 0.0 + type: Arrhenius + products: + - O=CO + - C[CH]C + radicalchange: 0 + reactants: + - '[O]C=O' + - propane + type: ElementaryReaction +- kinetics: + A: 0.048000000000000015 + Ea: 65898.0 + n: 2.55 + type: Arrhenius + products: + - O=CO + - '[CH2]CC' + radicalchange: 0 + reactants: + - '[O]C=O' + - propane + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - CC(C)O[O] + radicalchange: 0 + reactants: + - '[O]C=O' + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - CO[O] + radicalchange: 0 + reactants: + - '[O]C=O' + - COO + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - CCO[O] + radicalchange: 0 + reactants: + - '[O]C=O' + - CCOO + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - '[O]OC=O' + - O=CO + radicalchange: 0 + reactants: + - '[O]C=O' + - O=COO + type: ElementaryReaction +- kinetics: + A: 77000000.0 + Ea: 0.0 + n: 4.95181e-08 + type: Arrhenius + products: + - O=CO + radicalchange: -2 + reactants: + - OH + - HCO + type: ElementaryReaction +- kinetics: + A: 5610300.0 + Ea: 0.0 + n: 0.314888 + type: Arrhenius + products: + - O=CO + radicalchange: -2 + reactants: + - H + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 2.4800000000000013e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - O=CO + radicalchange: -2 + reactants: + - HCO + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - O=CO + radicalchange: -2 + reactants: + - '[O]C=O' + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 36200000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - O=CO + radicalchange: -2 + reactants: + - '[O]C=O' + - CH2OH + type: ElementaryReaction +- kinetics: + A: 21.6 + Ea: 0.0 + n: 2.0 + type: Arrhenius + products: + - CH2O + - O=CO + radicalchange: -2 + reactants: + - '[O]C=O' + - CH3O + type: ElementaryReaction +- kinetics: + A: 4.8 + Ea: 0.0 + n: 2.0 + type: Arrhenius + products: + - O=CO + - C2H2 + radicalchange: -2 + reactants: + - '[O]C=O' + - C2H3 + type: ElementaryReaction +- kinetics: + A: 1318.824 + Ea: 0.0 + n: 1.42205 + type: Arrhenius + products: + - O=CO + - CH2CO + radicalchange: -2 + reactants: + - '[O]C=O' + - CH3CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=CO + - CH2CO + radicalchange: -2 + reactants: + - '[O]C=O' + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 144600000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - O=CO + - C2H4 + radicalchange: -2 + reactants: + - '[O]C=O' + - C2H5 + type: ElementaryReaction +- kinetics: + A: 37780.32 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=CO + - CH3CHO + radicalchange: -2 + reactants: + - '[O]C=O' + - CC[O] + type: ElementaryReaction +- kinetics: + A: 0.006319326691594343 + Ea: 35850.12499999999 + n: 2.3023749999999996 + type: Arrhenius + products: + - O2 + - O=CO + radicalchange: -2 + reactants: + - HO2 + - '[O]C=O' + type: ElementaryReaction +- kinetics: + A: 68306000.0 + Ea: 0.0 + n: 4.66546e-07 + type: Arrhenius + products: + - O=CO + - C=CC + radicalchange: -2 + reactants: + - '[O]C=O' + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 86760000.0 + Ea: 6643.760501378446 + n: 0.0 + type: Arrhenius + products: + - O=CO + - C=CC + radicalchange: -2 + reactants: + - '[O]C=O' + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - CCCO[O] + radicalchange: 0 + reactants: + - '[O]C=O' + - CCCOO + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 6792.6527805371115 + n: 0.0 + type: Arrhenius + products: + - O=CO + - C=CCO + radicalchange: -2 + reactants: + - '[O]C=O' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 9.699189583517802e+16 + Ea: 61038.15492911592 + n: -0.970946892951578 + type: Arrhenius + products: + - C2H4 + radicalchange: 0 + reactants: + - '[CH]C' + type: ElementaryReaction +- kinetics: + A: 143487540.23097876 + Ea: 1483.26992578125 + n: -0.37535416666666666 + type: Arrhenius + products: + - CC1OC1O + radicalchange: 0 + reactants: + - O=CO + - '[CH]C' + type: ElementaryReaction +- kinetics: + A: 199626.0 + Ea: 0.0 + n: 0.610916 + type: Arrhenius + products: + - '[CH]C' + radicalchange: -2 + reactants: + - CH + - CH3 + type: ElementaryReaction +- kinetics: + A: 240.00000000000003 + Ea: 33430.159999999945 + n: 1.5 + type: Arrhenius + products: + - H2 + - '[O]C=O' + radicalchange: 0 + reactants: + - H + - O=CO + type: ElementaryReaction +- kinetics: + A: 2.2748268443087983e-06 + Ea: 49141.07999999999 + n: 3.7275 + type: Arrhenius + products: + - O=CO + - C2H5 + radicalchange: 0 + reactants: + - '[O]C=O' + - C2H6 + type: ElementaryReaction +- kinetics: + A: 0.024000000000000007 + Ea: 65898.0 + n: 2.55 + type: Arrhenius + products: + - O=CO + - '[CH2]CCOO' + radicalchange: 0 + reactants: + - '[O]C=O' + - CCCOO + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - CC(=O)O[O] + radicalchange: 0 + reactants: + - '[O]C=O' + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 4.5120000000000074e-13 + Ea: 50375.35999999998 + n: 5.77 + type: Arrhenius + products: + - O=CO + - '[CH2]C(=O)OO' + radicalchange: 0 + reactants: + - '[O]C=O' + - CC(=O)OO + type: ElementaryReaction +- kinetics: + A: 21820.000000000004 + Ea: 6769.71 + n: 0.859 + type: Arrhenius + products: + - C[CH]CO + radicalchange: 0 + reactants: + - H + - CC=CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O2 + - CC=CO + radicalchange: -2 + reactants: + - HO2 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 37780.32 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - HO2 + - CC=CO + radicalchange: 0 + reactants: + - O2 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC=CO + - CC(C)OO + radicalchange: -2 + reactants: + - C[CH]CO + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC=CO + - CCCOO + radicalchange: -2 + reactants: + - C[CH]CO + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - COO + - CC=CO + radicalchange: -2 + reactants: + - CO[O] + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CCOO + - CC=CO + radicalchange: -2 + reactants: + - CCO[O] + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 3300000000.0 + Ea: 123846.0 + n: 1.01 + type: Arrhenius + products: + - HO2 + - CC=CO + radicalchange: 0 + reactants: + - CC(CO)O[O] + type: ElementaryReaction +- kinetics: + A: 4.499389546821577e-05 + Ea: 30264.266666666663 + n: 3.11 + type: Arrhenius + products: + - CC([CH]O)OO + radicalchange: 0 + reactants: + - HO2 + - CC=CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - OH + - CC=CO + radicalchange: -2 + reactants: + - O + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - H2 + - CC=CO + radicalchange: -2 + reactants: + - H + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O + - CC=CO + radicalchange: -2 + reactants: + - OH + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3 + - CC=CO + radicalchange: -2 + reactants: + - CH2(T) + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2O + - CC=CO + radicalchange: -2 + reactants: + - HCO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H2 + - CC=CO + radicalchange: -2 + reactants: + - C2H + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3OH + - CC=CO + radicalchange: -2 + reactants: + - CH3O + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3OH + - CC=CO + radicalchange: -2 + reactants: + - CH2OH + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - CC=CO + radicalchange: -2 + reactants: + - HCCO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H4 + - CC=CO + radicalchange: -2 + reactants: + - C2H3 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH4 + - CC=CO + radicalchange: -2 + reactants: + - CH3 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H6 + - CC=CO + radicalchange: -2 + reactants: + - C2H5 + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3CHO + - CC=CO + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3CHO + - CC=CO + radicalchange: -2 + reactants: + - CH3CO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC=CO + - propane + radicalchange: -2 + reactants: + - C[CH]C + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC=CO + - propane + radicalchange: -2 + reactants: + - '[CH2]CC' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC=CO + - CCCOO + radicalchange: -2 + reactants: + - C[CH]CO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=COO + - CC=CO + radicalchange: -2 + reactants: + - '[O]OC=O' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC(=O)OO + - CC=CO + radicalchange: -2 + reactants: + - CC(=O)O[O] + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC(=O)OO + - CC=CO + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 37780.32 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=CO + - CC=CO + radicalchange: -2 + reactants: + - '[O]C=O' + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 8.040000000000001 + Ea: 66087.95358198718 + n: 1.68 + type: Arrhenius + products: + - CC([O])=O + radicalchange: 0 + reactants: + - CO2 + - CH3 + type: ElementaryReaction +- kinetics: + A: 109476.87044731576 + Ea: -2919.162736279068 + n: 0.8849251731022991 + type: Arrhenius + products: + - CC(=O)O[O] + radicalchange: -2 + reactants: + - O + - CC([O])=O + type: ElementaryReaction +- kinetics: + A: 40000000.0 + Ea: 0.0 + n: 1.78837e-07 + type: Arrhenius + products: + - CC(=O)OO + radicalchange: -2 + reactants: + - OH + - CC([O])=O + type: ElementaryReaction +- kinetics: + A: 2805150.0 + Ea: 0.0 + n: 0.314888 + type: Arrhenius + products: + - CC=CO + radicalchange: -2 + reactants: + - H + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 240.00000000000003 + Ea: 27698.1 + n: 1.5 + type: Arrhenius + products: + - H2 + - C[CH]C=O + radicalchange: 0 + reactants: + - H + - CC=CO + type: ElementaryReaction +- kinetics: + A: 1.2000000000000002 + Ea: -1046.0 + n: 2.0 + type: Arrhenius + products: + - H2O + - C[CH]C=O + radicalchange: 0 + reactants: + - OH + - CC=CO + type: ElementaryReaction +- kinetics: + A: 6.990000000000001e-08 + Ea: 117985.0 + n: 3.75 + type: Arrhenius + products: + - HO2 + - CC=CO + radicalchange: 0 + reactants: + - H2O2 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - CC=CO + radicalchange: -2 + reactants: + - HCO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - CC=CO + radicalchange: -2 + reactants: + - '[O]C=O' + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 0.005435681508048084 + Ea: 21865.590000000004 + n: 2.7045 + type: Arrhenius + products: + - CH2O + - C[CH]C=O + radicalchange: 0 + reactants: + - HCO + - CC=CO + type: ElementaryReaction +- kinetics: + A: 0.8200000000000006 + Ea: 27698.1 + n: 1.87 + type: Arrhenius + products: + - CH4 + - C[CH]C=O + radicalchange: 0 + reactants: + - CH3 + - CC=CO + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 704.6177339710109 + n: 0.0 + type: Arrhenius + products: + - CH2O + - CC=CO + radicalchange: -2 + reactants: + - CH2OH + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 10.8 + Ea: 0.0 + n: 2.0 + type: Arrhenius + products: + - CH2O + - CC=CO + radicalchange: -2 + reactants: + - CH3O + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 2.4 + Ea: 2439.3521769970625 + n: 2.0 + type: Arrhenius + products: + - C2H2 + - CC=CO + radicalchange: -2 + reactants: + - C2H3 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 1.2000000000000002 + Ea: -1046.0 + n: 2.0 + type: Arrhenius + products: + - CH3OH + - C[CH]C=O + radicalchange: 0 + reactants: + - CH3O + - CC=CO + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 2710.707225678052 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - CC=CO + radicalchange: -2 + reactants: + - CH3CO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH2CO + - CC=CO + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 72300000.0 + Ea: 2273.9706619808344 + n: 0.0 + type: Arrhenius + products: + - C2H4 + - CC=CO + radicalchange: -2 + reactants: + - C2H5 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 2.7797166377241274e-09 + Ea: 18782.68333333333 + n: 4.299166666666666 + type: Arrhenius + products: + - C2H6 + - C[CH]C=O + radicalchange: 0 + reactants: + - C2H5 + - CC=CO + type: ElementaryReaction +- kinetics: + A: 1.5827306105313487e-10 + Ea: 172882.66666666672 + n: 4.663333333333333 + type: Arrhenius + products: + - CH3CHO + - C[CH]C=O + radicalchange: 0 + reactants: + - CH3CO + - CC=CO + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CH3CHO + - C[CH]C=O + radicalchange: 0 + reactants: + - CH2CHO + - CC=CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3CHO + - CC=CO + radicalchange: -2 + reactants: + - CC[O] + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 5.1266363241408095e-11 + Ea: 47969.56 + n: 4.76 + type: Arrhenius + products: + - O2 + - CC=CO + radicalchange: -2 + reactants: + - HO2 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 7.363567241659788e-11 + Ea: 9644.109999999995 + n: 4.707833333333333 + type: Arrhenius + products: + - C[CH]C=O + - propane + radicalchange: 0 + reactants: + - CC=CO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 34153000.0 + Ea: 1197.5155651852951 + n: 4.66546e-07 + type: Arrhenius + products: + - C=CC + - CC=CO + radicalchange: -2 + reactants: + - C[CH]C=O + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 26874.62784067463 + n: 0.0 + type: Arrhenius + products: + - C=CC + - CC=CO + radicalchange: -2 + reactants: + - C[CH]C=O + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - C[CH]C=O + - CC(C)OO + radicalchange: 0 + reactants: + - CC=CO + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - C[CH]C=O + - propane + radicalchange: 0 + reactants: + - CC=CO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - C[CH]C=O + - CCCOO + radicalchange: 0 + reactants: + - CC=CO + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - C[CH]C=O + - CCCOO + radicalchange: 0 + reactants: + - CC=CO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - COO + - C[CH]C=O + radicalchange: 0 + reactants: + - CO[O] + - CC=CO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CCOO + - C[CH]C=O + radicalchange: 0 + reactants: + - CCO[O] + - CC=CO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - O=COO + - C[CH]C=O + radicalchange: 0 + reactants: + - '[O]OC=O' + - CC=CO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CC(=O)OO + - C[CH]C=O + radicalchange: 0 + reactants: + - CC(=O)O[O] + - CC=CO + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CC(=O)OO + - C[CH]C=O + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - CC=CO + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 27221.05910193936 + n: 0.0 + type: Arrhenius + products: + - C=CCO + - CC=CO + radicalchange: -2 + reactants: + - C[CH]C=O + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC=CO + - CC=CO + radicalchange: -2 + reactants: + - C[CH]C=O + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 2085.5506342671106 + Ea: -8255.252008322843 + n: 1.0907744103150863 + type: Arrhenius + products: + - CC([O])=O + radicalchange: -2 + reactants: + - O + - CH3CO + type: ElementaryReaction +- kinetics: + A: 39700000.00000001 + Ea: -3912.0400000000004 + n: -0.324 + type: Arrhenius + products: + - C[CH]C=O + radicalchange: 0 + reactants: + - CH2(S) + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 170.00000000000003 + Ea: 17279.9 + n: 1.5 + type: Arrhenius + products: + - OH + - C[CH]C=O + radicalchange: 0 + reactants: + - O + - CC=CO + type: ElementaryReaction +- kinetics: + A: 170.00000000000003 + Ea: 17279.9 + n: 1.5 + type: Arrhenius + products: + - CH3 + - C[CH]C=O + radicalchange: 0 + reactants: + - CH2(T) + - CC=CO + type: ElementaryReaction +- kinetics: + A: 81.09978190314804 + Ea: 10932.795000000002 + n: 1.35225 + type: Arrhenius + products: + - C2H2 + - C[CH]C=O + radicalchange: 0 + reactants: + - C2H + - CC=CO + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CH3OH + - C[CH]C=O + radicalchange: 0 + reactants: + - CH2OH + - CC=CO + type: ElementaryReaction +- kinetics: + A: 1.834652758304831e-06 + Ea: -5143.685000000001 + n: 3.4018749999999995 + type: Arrhenius + products: + - CH2CO + - C[CH]C=O + radicalchange: 0 + reactants: + - HCCO + - CC=CO + type: ElementaryReaction +- kinetics: + A: 3.7947331922020576e-06 + Ea: -1129.6499999999996 + n: 3.31 + type: Arrhenius + products: + - C2H4 + - C[CH]C=O + radicalchange: 0 + reactants: + - C2H3 + - CC=CO + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - C[CH]C=O + radicalchange: 0 + reactants: + - '[O]C=O' + - CC=CO + type: ElementaryReaction +- kinetics: + A: 1.5320000000000003 + Ea: 343925.0 + n: 2.07 + type: Arrhenius + products: + - CC(C=O)O[O] + radicalchange: 0 + reactants: + - CO + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 7127620.0 + Ea: 0.0 + n: -0.0535546 + type: Arrhenius + products: + - CC(C=O)O[O] + radicalchange: 0 + reactants: + - O2 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 873475.8153492297 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CC(C=O)O[O] + radicalchange: 0 + reactants: + - CH2(S) + - '[O]OCC=O' + type: ElementaryReaction +- kinetics: + A: 1987.3067907000004 + Ea: 25318.0 + n: 1.43 + type: Arrhenius + products: + - C[CH]C=O + radicalchange: 0 + reactants: + - H + - CC=C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O + - CC=C=O + radicalchange: -2 + reactants: + - OH + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O2 + - CC=C=O + radicalchange: -2 + reactants: + - HO2 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH4 + - CC=C=O + radicalchange: -2 + reactants: + - CH3 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3OH + - CC=C=O + radicalchange: -2 + reactants: + - CH3O + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - HO2 + - CC=C=O + radicalchange: 0 + reactants: + - O2 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC=C=O + - CC(C)OO + radicalchange: -2 + reactants: + - C[CH]C=O + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC=C=O + - CCCOO + radicalchange: -2 + reactants: + - C[CH]C=O + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - COO + - CC=C=O + radicalchange: -2 + reactants: + - CO[O] + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CCOO + - CC=C=O + radicalchange: -2 + reactants: + - CCO[O] + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=COO + - CC=C=O + radicalchange: -2 + reactants: + - '[O]OC=O' + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC(=O)OO + - CC=C=O + radicalchange: -2 + reactants: + - CC(=O)O[O] + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC(=O)OO + - CC=C=O + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CC=C=O + - CC=CO + radicalchange: -2 + reactants: + - C[CH]C=O + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 95817399816.74448 + Ea: 139369.21333333338 + n: 0.5733333333333333 + type: Arrhenius + products: + - HO2 + - CC=C=O + radicalchange: 0 + reactants: + - CC(C=O)O[O] + type: ElementaryReaction +- kinetics: + A: 39700000.00000001 + Ea: -3912.0400000000004 + n: -0.324 + type: Arrhenius + products: + - CC=C=O + radicalchange: 0 + reactants: + - CH2(S) + - CH2CO + type: ElementaryReaction +- kinetics: + A: 72300100.0 + Ea: 0.0 + n: -9.93442e-08 + type: Arrhenius + products: + - CC=C=O + radicalchange: -2 + reactants: + - CH3 + - HCCO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - OH + - CC=C=O + radicalchange: -2 + reactants: + - O + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - H2 + - CC=C=O + radicalchange: -2 + reactants: + - H + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3 + - CC=C=O + radicalchange: -2 + reactants: + - CH2(T) + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2O + - CC=C=O + radicalchange: -2 + reactants: + - HCO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H2 + - CC=C=O + radicalchange: -2 + reactants: + - C2H + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3OH + - CC=C=O + radicalchange: -2 + reactants: + - CH2OH + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - CC=C=O + radicalchange: -2 + reactants: + - HCCO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H4 + - CC=C=O + radicalchange: -2 + reactants: + - C2H3 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H6 + - CC=C=O + radicalchange: -2 + reactants: + - C2H5 + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3CHO + - CC=C=O + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3CHO + - CC=C=O + radicalchange: -2 + reactants: + - CH3CO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC=C=O + - propane + radicalchange: -2 + reactants: + - C[CH]C=O + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC=C=O + - propane + radicalchange: -2 + reactants: + - C[CH]C=O + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 13564.2 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CC=C=O + - CCCOO + radicalchange: -2 + reactants: + - C[CH]C=O + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=CO + - CC=C=O + radicalchange: -2 + reactants: + - '[O]C=O' + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 3.3686157897662437 + Ea: -6963.5706666666665 + n: 1.8463333333333332 + type: Arrhenius + products: + - '[O]C(=O)O' + radicalchange: 0 + reactants: + - OH + - CO2 + type: ElementaryReaction +- kinetics: + A: 5420000.000000001 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - '[CH2]CO' + radicalchange: 0 + reactants: + - OH + - C2H4 + type: ElementaryReaction +- kinetics: + A: 62433.591103854356 + Ea: 138677.99444444443 + n: 2.544222222222222 + type: Arrhenius + products: + - '[CH2]CO' + radicalchange: 0 + reactants: + - CC[O] + type: ElementaryReaction +- kinetics: + A: 2236248.8397104032 + Ea: -1721.9245489203822 + n: 0.36813991668347706 + type: Arrhenius + products: + - '[CH2]CO' + radicalchange: -2 + reactants: + - CH2(T) + - CH2OH + type: ElementaryReaction +- kinetics: + A: 873475.8153492297 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CC(CO)O[O] + radicalchange: 0 + reactants: + - CH2(S) + - '[O]OCCO' + type: ElementaryReaction +- kinetics: + A: 203262.0 + Ea: 0.0 + n: 0.35323 + type: Arrhenius + products: + - '[O]OCCO' + radicalchange: 0 + reactants: + - O2 + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 143763.79510454807 + Ea: -5085.763573333333 + n: 0.444 + type: Arrhenius + products: + - CC([CH]O)OO + radicalchange: 0 + reactants: + - CH2(S) + - O[CH]COO + type: ElementaryReaction +- kinetics: + A: 322000000.0 + Ea: 109370.0 + n: 1.09 + type: Arrhenius + products: + - O[CH]COO + radicalchange: 0 + reactants: + - '[O]OCCO' + type: ElementaryReaction +- kinetics: + A: 873475.8153492297 + Ea: -1481.47072 + n: 0.189 + type: Arrhenius + products: + - CC1OC1O + radicalchange: 0 + reactants: + - CH2(S) + - OC1CO1 + type: ElementaryReaction +- kinetics: + A: 1380000000000.0 + Ea: 45643.3 + n: 0.0 + type: Arrhenius + products: + - OH + - OC1CO1 + radicalchange: 0 + reactants: + - O[CH]COO + type: ElementaryReaction +- kinetics: + A: 723835805.4671786 + Ea: 3565.0535833333333 + n: -0.5863333333333334 + type: Arrhenius + products: + - OC1CO1 + radicalchange: 0 + reactants: + - CH2(S) + - O=CO + type: ElementaryReaction +- kinetics: + A: 7040.0 + Ea: 204179.0 + n: 2.66 + type: Arrhenius + products: + - CH3CHO + radicalchange: 0 + reactants: + - C=CO + type: ElementaryReaction +- kinetics: + A: 1.2000000000000002 + Ea: -1046.0 + n: 2.0 + type: Arrhenius + products: + - H2O + - CH2CHO + radicalchange: 0 + reactants: + - OH + - C=CO + type: ElementaryReaction +- kinetics: + A: 6.990000000000001e-08 + Ea: 117985.0 + n: 3.75 + type: Arrhenius + products: + - HO2 + - C=CO + radicalchange: 0 + reactants: + - H2O2 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 0.005435681508048084 + Ea: 21865.590000000004 + n: 2.7045 + type: Arrhenius + products: + - CH2O + - CH2CHO + radicalchange: 0 + reactants: + - HCO + - C=CO + type: ElementaryReaction +- kinetics: + A: 7.363567241659788e-11 + Ea: 9644.109999999995 + n: 4.707833333333333 + type: Arrhenius + products: + - CH2CHO + - propane + radicalchange: 0 + reactants: + - C=CO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CH2CHO + - propane + radicalchange: 0 + reactants: + - C=CO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 3.4950000000000005e-08 + Ea: 117985.0 + n: 3.75 + type: Arrhenius + products: + - C=CO + - CC(C)O[O] + radicalchange: 0 + reactants: + - CH2CHO + - CC(C)OO + type: ElementaryReaction +- kinetics: + A: 4.2e-09 + Ea: 103257.0 + n: 4.36 + type: Arrhenius + products: + - HCCO + - C=CO + radicalchange: 0 + reactants: + - CH2CO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 0.8200000000000004 + Ea: 27698.1 + n: 1.87 + type: Arrhenius + products: + - CH4 + - CH2CHO + radicalchange: 0 + reactants: + - CH3 + - C=CO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - COO + - CH2CHO + radicalchange: 0 + reactants: + - CO[O] + - C=CO + type: ElementaryReaction +- kinetics: + A: 1.2000000000000002 + Ea: -1046.0 + n: 2.0 + type: Arrhenius + products: + - CH3OH + - CH2CHO + radicalchange: 0 + reactants: + - CH3O + - C=CO + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CH3OH + - CH2CHO + radicalchange: 0 + reactants: + - CH2OH + - C=CO + type: ElementaryReaction +- kinetics: + A: 3.4950000000000005e-08 + Ea: 117985.0 + n: 3.75 + type: Arrhenius + products: + - C=CO + - CCCO[O] + radicalchange: 0 + reactants: + - CH2CHO + - CCCOO + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CH2CHO + - CCCOO + radicalchange: 0 + reactants: + - C=CO + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 3.7947331922020576e-06 + Ea: -1129.6499999999996 + n: 3.31 + type: Arrhenius + products: + - CH2CHO + - C2H4 + radicalchange: 0 + reactants: + - C2H3 + - C=CO + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CH2CHO + - CH3CHO + radicalchange: 0 + reactants: + - CH2CHO + - C=CO + type: ElementaryReaction +- kinetics: + A: 1.5827306105313487e-10 + Ea: 172882.66666666672 + n: 4.663333333333333 + type: Arrhenius + products: + - CH2CHO + - CH3CHO + radicalchange: 0 + reactants: + - CH3CO + - C=CO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - O=COO + - CH2CHO + radicalchange: 0 + reactants: + - '[O]OC=O' + - C=CO + type: ElementaryReaction +- kinetics: + A: 9.200000000000003e-08 + Ea: 27739.91999999999 + n: 3.96 + type: Arrhenius + products: + - CH2CHO + - CC(=O)OO + radicalchange: 0 + reactants: + - CC(=O)O[O] + - C=CO + type: ElementaryReaction +- kinetics: + A: 6.500000000000006e-09 + Ea: 30124.8 + n: 4.245 + type: Arrhenius + products: + - CH2CHO + - CC(=O)OO + radicalchange: 0 + reactants: + - '[CH2]C(=O)OO' + - C=CO + type: ElementaryReaction +- kinetics: + A: 6.99e-08 + Ea: 81774.38 + n: 3.75 + type: Arrhenius + products: + - O=CO + - CH2CHO + radicalchange: 0 + reactants: + - '[O]C=O' + - C=CO + type: ElementaryReaction +- kinetics: + A: 39700000.00000001 + Ea: -3912.0400000000004 + n: -0.324 + type: Arrhenius + products: + - CC=CO + radicalchange: 0 + reactants: + - CH2(S) + - C=CO + type: ElementaryReaction +- kinetics: + A: 3.4950000000000005e-08 + Ea: 117985.0 + n: 3.75 + type: Arrhenius + products: + - C=CO + - C[CH]C=O + radicalchange: 0 + reactants: + - CH2CHO + - CC=CO + type: ElementaryReaction +- kinetics: + A: 21820.000000000004 + Ea: 6769.71 + n: 0.859 + type: Arrhenius + products: + - '[CH2]CO' + radicalchange: 0 + reactants: + - H + - C=CO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O2 + - C=CO + radicalchange: -2 + reactants: + - HO2 + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 37780.32 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - HO2 + - C=CO + radicalchange: 0 + reactants: + - O2 + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CC(C)OO + radicalchange: -2 + reactants: + - '[CH2]CO' + - CC(C)O[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CCCOO + radicalchange: -2 + reactants: + - '[CH2]CO' + - CCCO[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - COO + - C=CO + radicalchange: -2 + reactants: + - CO[O] + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 95800000.0 + Ea: 123010.0 + n: 1.46 + type: Arrhenius + products: + - HO2 + - C=CO + radicalchange: 0 + reactants: + - '[O]OCCO' + type: ElementaryReaction +- kinetics: + A: 0.0003362431276033067 + Ea: 39748.0 + n: 2.89 + type: Arrhenius + products: + - O[CH]COO + radicalchange: 0 + reactants: + - HO2 + - C=CO + type: ElementaryReaction +- kinetics: + A: 77000000.0 + Ea: 0.0 + n: 4.95181e-08 + type: Arrhenius + products: + - C=CO + radicalchange: -2 + reactants: + - OH + - C2H3 + type: ElementaryReaction +- kinetics: + A: 2805150.0 + Ea: 0.0 + n: 0.314888 + type: Arrhenius + products: + - C=CO + radicalchange: -2 + reactants: + - H + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - OH + - C=CO + radicalchange: -2 + reactants: + - O + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 240.00000000000003 + Ea: 27698.1 + n: 1.5 + type: Arrhenius + products: + - H2 + - CH2CHO + radicalchange: 0 + reactants: + - H + - C=CO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - H2 + - C=CO + radicalchange: -2 + reactants: + - H + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - H2O + - C=CO + radicalchange: -2 + reactants: + - OH + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 1.2400000000000006e+17 + Ea: 9853.32 + n: -3.29 + type: Arrhenius + products: + - CO + - C=CO + radicalchange: -2 + reactants: + - HCO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CO2 + - C=CO + radicalchange: -2 + reactants: + - '[O]C=O' + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3 + - C=CO + radicalchange: -2 + reactants: + - CH2(T) + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2O + - C=CO + radicalchange: -2 + reactants: + - HCO + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 18100000.0 + Ea: 0.0 + n: 0.0 + type: Arrhenius + products: + - CH2O + - C=CO + radicalchange: -2 + reactants: + - CH2OH + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 10.8 + Ea: 0.0 + n: 2.0 + type: Arrhenius + products: + - CH2O + - C=CO + radicalchange: -2 + reactants: + - CH3O + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H2 + - C=CO + radicalchange: -2 + reactants: + - C2H + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 2.4 + Ea: 1568.651922498396 + n: 2.0 + type: Arrhenius + products: + - C2H2 + - C=CO + radicalchange: -2 + reactants: + - C2H3 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH3OH + - C=CO + radicalchange: -2 + reactants: + - CH3O + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH3OH + - C=CO + radicalchange: -2 + reactants: + - CH2OH + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH2CO + - C=CO + radicalchange: -2 + reactants: + - HCCO + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 659.412 + Ea: 1712.008913924313 + n: 1.42205 + type: Arrhenius + products: + - CH2CO + - C=CO + radicalchange: -2 + reactants: + - CH2CHO + - CH3CO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - CH2CO + - C=CO + radicalchange: -2 + reactants: + - CH2CHO + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C2H4 + - C=CO + radicalchange: -2 + reactants: + - C2H3 + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 72300000.0 + Ea: 1433.2254317921575 + n: 0.0 + type: Arrhenius + products: + - C2H4 + - C=CO + radicalchange: -2 + reactants: + - CH2CHO + - C2H5 + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - CH4 + - C=CO + radicalchange: -2 + reactants: + - CH3 + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C=CO + - C2H6 + radicalchange: -2 + reactants: + - C2H5 + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C=CO + - CH3CHO + radicalchange: -2 + reactants: + - CH2CHO + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C=CO + - CH3CHO + radicalchange: -2 + reactants: + - CH3CO + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CH3CHO + radicalchange: -2 + reactants: + - CH2CHO + - CC[O] + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C=CO + - propane + radicalchange: -2 + reactants: + - '[CH2]CO' + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C=CO + - propane + radicalchange: -2 + reactants: + - '[CH2]CO' + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 8.567088186776176e-09 + Ea: 110621.00000000006 + n: 4.055 + type: Arrhenius + products: + - O2 + - C=CO + radicalchange: -2 + reactants: + - HO2 + - CH2CHO + type: ElementaryReaction +- kinetics: + A: 34153000.0 + Ea: 625.5200574082716 + n: 4.66546e-07 + type: Arrhenius + products: + - C=CO + - C=CC + radicalchange: -2 + reactants: + - CH2CHO + - '[CH2]CC' + type: ElementaryReaction +- kinetics: + A: 43380000.0 + Ea: 24342.47981799077 + n: 0.0 + type: Arrhenius + products: + - C=CO + - C=CC + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]C + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C=CO + - CCCOO + radicalchange: -2 + reactants: + - '[CH2]CO' + - '[CH2]CCOO' + type: ElementaryReaction +- kinetics: + A: 3.4950000000000005e-08 + Ea: 117985.0 + n: 3.75 + type: Arrhenius + products: + - C=CO + - CCO[O] + radicalchange: 0 + reactants: + - CH2CHO + - CCOO + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CCOO + radicalchange: -2 + reactants: + - '[CH2]CO' + - CCO[O] + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=COO + - C=CO + radicalchange: -2 + reactants: + - '[O]OC=O' + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CC(=O)OO + radicalchange: -2 + reactants: + - CC(=O)O[O] + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 27128.4 + Ea: 0.0 + n: 0.470009 + type: Arrhenius + products: + - C=CO + - CC(=O)OO + radicalchange: -2 + reactants: + - '[CH2]C(=O)OO' + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 21690000.0 + Ea: 24668.606099144425 + n: 0.0 + type: Arrhenius + products: + - C=CO + - C=CCO + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 37780.32 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - O=CO + - C=CO + radicalchange: -2 + reactants: + - '[O]C=O' + - '[CH2]CO' + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CC=CO + radicalchange: -2 + reactants: + - '[CH2]CO' + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CC=CO + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]CO + type: ElementaryReaction +- kinetics: + A: 9445.08 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - CC=C=O + radicalchange: -2 + reactants: + - CH2CHO + - C[CH]C=O + type: ElementaryReaction +- kinetics: + A: 18890.16 + Ea: 0.0 + n: 0.508694 + type: Arrhenius + products: + - C=CO + - C=CO + radicalchange: -2 + reactants: + - CH2CHO + - '[CH2]CO' + type: ElementaryReaction +Units: {}