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