diff --git a/doc/sphinx/cti/reactions.rst b/doc/sphinx/cti/reactions.rst index 1d82e9000..f713f3fb9 100644 --- a/doc/sphinx/cti/reactions.rst +++ b/doc/sphinx/cti/reactions.rst @@ -416,6 +416,40 @@ Note that the Chebyshev polynomials are not defined outside the interval :math:`(-1,1)`, and therefore extrapolation of rates outside the range of temperatures and pressure for which they are defined is strongly discouraged. +Surface Reactions +================= + +Heterogeneous reactions on surfaces are represented by an extended Arrhenius- +like rate expression, which combines the modified Arrhenius rate expression with +further corrections dependent on the fractional surface coverages +:math:`\theta_k` of one or more surface species. The forward rate constant for a +reaction of this type is: + +.. math:: + + k_f = A T^b \exp \left( - \frac{E_a}{RT} \right) + \prod_k 10^{a_k \theta_k} \theta_k^{m_k} + \exp \left( \frac{- E_k \theta_k}{RT} \right) + +where :math:`A`, :math:`b`, and :math:`E_a` are the modified Arrhenius +parameters and :math:`a_k`, :math:`m_k`, and :math:`E_k` are the coverage +dependencies from species *k*. A reaction of this form with a single coverage +dependency (on the species ``H(S)``) can be written using class +:class:`surface_reaction` with the ``coverage`` keyword argument supplied to the +class :class:`Arrhenius`:: + + surface_reaction("2 H(S) => H2 + 2 PT(S)", + Arrhenius(A, b, E_a, + coverage=['H(S)', a_1, m_1, E_1])) + +For a reaction with multiple coverage dependencies, the following syntax is +used:: + + surface_reaction("2 H(S) => H2 + 2 PT(S)", + Arrhenius(A, b, E_a, + coverage=[['H(S)', a_1, m_1, E_1], + ['PT(S)', a_2, m_2, E_2]])) + .. rubric:: References .. [#Gilbert1983] R. G. Gilbert, K. Luther, and diff --git a/interfaces/cython/cantera/ctml_writer.py b/interfaces/cython/cantera/ctml_writer.py index 2b92d623c..f0bd8bf84 100644 --- a/interfaces/cython/cantera/ctml_writer.py +++ b/interfaces/cython/cantera/ctml_writer.py @@ -1007,8 +1007,11 @@ class Arrhenius(rate_expression): The temperature exponent. Dimensionless. Default: 0.0. :param E: Activation energy. Default: 0.0. - :param coverage: - + :param coverage: For a single coverage dependency, a list with four + elements: the species name followed by the three coverage + parameters. For multiple coverage dependencies, a list of lists + containing the individual sets of coverage parameters. Only used for + surface and edge reactions. :param rate_type: :param n: