diff --git a/doc/sphinx/cti/classes.rst b/doc/sphinx/cti/classes.rst index 73a77eb57..0fa71d099 100644 --- a/doc/sphinx/cti/classes.rst +++ b/doc/sphinx/cti/classes.rst @@ -106,6 +106,9 @@ Reactions .. autoclass:: ctml_writer.falloff_reaction :no-undoc-members: +.. autoclass:: ctml_writer.chemically_activated_reaction + :no-undoc-members: + .. autoclass:: ctml_writer.pdep_arrhenius :no-undoc-members: diff --git a/doc/sphinx/cti/reactions.rst b/doc/sphinx/cti/reactions.rst index 2940e530c..c62f61dc4 100644 --- a/doc/sphinx/cti/reactions.rst +++ b/doc/sphinx/cti/reactions.rst @@ -291,6 +291,44 @@ the "SRI" falloff function. It is implemented by the :class:`SRI` directive. function, which has a C++ implementation, but doesn't appear to be implemented in the CTI or CTML parsers. +Chemically-Activated Reactions +============================== + +For these reactions, the rate falls off as the pressure increases, due to +collisional stabilization of a reaction intermediate. Example: + +.. math:: + \mathrm{Si + SiH_4 (+M) \leftrightarrow Si_2H_2 + H_2 (+M)} + +which competes with: + +.. math:: + \mathrm{Si + SiH_4 (+M) \leftrightarrow Si_2H_4 (+M)} + +Like falloff reactions, chemically-activated reactions are described by +blending between a "low pressure" and a "high pressure" rate expression. The +difference is that the forward rate constant is written as being proportional +to the *low pressure* rate constant: + +.. math:: + + k_f(T, P_r) = k_0 \left(\frac{1}{1 + P_r}\right) F(T, P_r) + +and the optional blending function *F* may described by any of the +parameterizations allowed for falloff reactions. Chemically-activated +reactions can be defined using the :class:`chemically_activated_reaction` +directive. + +An example of a reaction specified with this parameterization:: + + chemically_activated_reaction('CH3 + OH (+ M) <=> CH2O + H2 (+ M)', + kLow=[2.823201e+02, 1.46878, (-3270.56495, 'cal/mol')], + kHigh=[5.880000e-14, 6.721, (-3022.227, 'cal/mol')], + falloff=Troe(A=1.671, T3=434.782, T1=2934.21, T2=3919.0)) + +In this example, the units of :math:`k_0` (`kLow`) are m^3/kmol/s and the +units of :math:`k_\infty` (`kHigh`) are 1/s. + Pressure-Dependent Arrhenius Rate Expressions (P-Log) =====================================================