[Doc] Describe syntax for specifying coverage dependencies

This commit is contained in:
Ray Speth 2014-10-08 16:54:21 +00:00
parent 4fe752f5f2
commit 4457b4297c
2 changed files with 39 additions and 2 deletions

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@ -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

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@ -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: