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Coverage dependent kinetics #153

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mazeau opened this issue Jul 1, 2021 · 0 comments
Open

Coverage dependent kinetics #153

mazeau opened this issue Jul 1, 2021 · 0 comments

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@mazeau
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mazeau commented Jul 1, 2021

Hi, it would be cool to be able to use coverage dependent kinetics in RMS.

The coverage dependent documentation for cantera can be found in the surface reactions section here for how it affects surface arrhenius, and the parameters are:

coverage-dependencies

    A mapping of species names to coverage dependence parameters, where these parameters are contained in a mapping with the fields:

    a
        Coefficient for exponential dependence on the coverage
    m
        Power-law exponent of coverage dependence
    E
        Activation energy dependence on coverage

and an example:

equation: 2 H(s) => H2 + 2 Pt(s)
rate-constant: {A: 3.7e21 cm^2/mol/s, b: 0, Ea: 67400 J/mol}
coverage-dependencies: {H(s): {a: 0, m: 0, E: -6000 J/mol}}

both of which can be found here

and in chemkin as an additional line under the reaction line, starting with COV /:

H2+X+X=>HX+HX             4.600E-02  0.000      0.000
    STICK
    COV / X                               0.000E+00  -1.000     -0.000 /

in the order of a, m, and E.

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