diff --git a/doc/sphinx/yaml/reactions.rst b/doc/sphinx/yaml/reactions.rst index 0ca04e9227..88ab9e258a 100644 --- a/doc/sphinx/yaml/reactions.rst +++ b/doc/sphinx/yaml/reactions.rst @@ -28,6 +28,8 @@ The fields common to all ``reaction`` entries are: - ``chemically-activated`` (:ref:`details `) - ``pressure-dependent-Arrhenius`` (:ref:`details `) - ``Chebyshev`` (:ref:`details `) + - ``linear-Burke`` (:ref:`details `) + Reactions without a specified ``type`` on surfaces or edges are automatically treated as :ref:`interface-Arrhenius ` @@ -412,7 +414,7 @@ choice must remain consistent throughout a single reaction (either all colliders defined with ``efficiency``, or all are defined with ``eig0``). The pressure-dependent aspect of each collider rate constant can be parameterized in the -user's choice of :ref:`Troe `, :ref:`pressure-dependent-arrhenius `, +user's choice of :ref:`Troe `, :ref:`pressure-dependent-Arrhenius `, or :ref:`Chebyshev ` representations. The same parameters used for a standalone Troe, PLOG, or Chebyshev reaction are then inserted directly below ``efficiency`` or ``eig0`` for a given collider. At minimum, this treatment must be @@ -421,6 +423,9 @@ or Chebyshev parameterization if so desired. Mixing and matching of types within same reaction is allowed (e.g., a PLOG table for ``M``, Troe parameters for ``H2``, and Chebyshev data for ``NH3``). +A mathematical description of this YAML implementation can be found in Eq. 8 of +:cite:t:`singal2024`. + Additional fields are: ``colliders`` @@ -436,30 +441,30 @@ Additional fields are: ``eig0`` The absolute value of the least negative chemically significant eigenvalue of the master equation for the :math:`i^{th}` collider (when pure), evaluated at - the low-pressure limit, :math:`\Lambda_{0,i}(T)[M]`. This parameter is entered - in modified Arrhenius format to enable consideration of temperature dependence. + the low-pressure limit, :math:`\Lambda_{0,i}(T)[M]`. The user must explicitly + assign an ``eig0`` for ``M``. This parameter is entered in modified Arrhenius + format to enable consideration of temperature dependence. ``efficiency`` The third-body efficiency of the collider relative to that of the reference collider ``M``, defined as :math:`\epsilon_{0,i}(T)=\Lambda_{0,i}(T)/\Lambda_{0,\text{M}}(T)`. The user does not need to assign an ``efficiency`` for ``M``, as it is always - equal to 1 by definition. This parameter is entered in modified Arrhenius format - to enable consideration of temperature dependence. If the user wishes to specify - a temperature-independent value, then ``A`` can be set to this value and ``b`` - and ``Ea`` can be set to 0. - - A :ref:`Troe ` implementation alse requires: ``high-P-rate-constant``, + equal to 1 by definition. However, they are free to do so, as long as it takes + the form 'efficiency: {A: 1, b: 0, Ea: 0}' (no other variations are permitted). + This parameter is entered in modified Arrhenius format to enable consideration + of temperature dependence. If the user wishes to specify a + temperature-independent value, then ``A`` can be set to this value and ``b`` and + ``Ea`` can be set to 0 (such as 'H2O: {A: 10, b: 0, Ea: 0}'). + + A :ref:`Troe ` implementation also requires: ``high-P-rate-constant``, ``low-P-rate-constant``, ``Troe`` (do not use the Troe ``efficiencies`` key). - A :ref:`pressure-dependent-arrhenius` implementation + A :ref:`pressure-dependent-Arrhenius ` implementation also requires: ``rate-constants``. A :ref:`Chebyshev ` implementation also requires: ``temperature-range``, ``pressure-range``, ``data``. -A mathematical description of this YAML implementation can be found in Eq. 8 of -:cite:t:`singal2024`. - Examples: *`linear-Burke` rate with Troe format for the reference collider (N2)*: @@ -468,6 +473,7 @@ Examples: type: linear-Burke colliders: - name: M + type: falloff low-P-rate-constant: {A: 4.530000e+21, b: -1.820309e+00, Ea: 4.987000e+02} high-P-rate-constant: {A: 2.510000e+13, b: 2.329303e-01, Ea: -1.142000e+02} Troe: {A: 9.995044e-01, T3: 1.0e-30, T1: 1.0e+30} @@ -478,10 +484,11 @@ Examples: *`linear-Burke` rate with PLOG format for the reference collider (Ar)*: - equation: H + O2 (+M) <=> HO2 (+M) + equation: H + O2 (+M) <=> HO2 (+M) # Adding '(+M)' is optional type: linear-Burke colliders: - name: M + type: pressure-dependent-Arrhenius rate-constants: - {P: 1.316e-02 atm, A: 9.39968e+14, b: -2.14348e+00, Ea: 7.72730e+01} - {P: 1.316e-01 atm, A: 1.07254e+16, b: -2.15999e+00, Ea: 1.30239e+02} @@ -510,6 +517,7 @@ Examples: type: linear-Burke colliders: - name: M + type: Chebyshev temperature-range: [200.0, 2000.0] pressure-range: [1.000e-01 atm, 1.000e+02 atm] data: