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lines changed Original file line number Diff line number Diff line change @@ -57,6 +57,19 @@ Class Description
5757======================= ========================================================
5858
5959
60+
61+ Heterogenous catalysis kinetics models
62+ ======================================
63+
64+ .. currentmodule :: rmgpy.kinetics
65+
66+ ============================ ========================================================
67+ Class Description
68+ ============================ ========================================================
69+ :class: `StickingCoefficient ` A kinetics model to give Sticking Coefficients for surface adsorption, following Arrhenius form.
70+ :class: `SurfaceArrhenius ` A kinetics model based on (modified) Arrhenius for surface reactions.
71+ ============================ ========================================================
72+
6073.. toctree ::
6174 :hidden:
6275
@@ -72,3 +85,5 @@ Class Description
7285 troe
7386 wigner
7487 eckart
88+ surfacearrhenius
89+ stickingcoefficient
Original file line number Diff line number Diff line change 1+ **********************************
2+ rmgpy.kinetics.StickingCoefficient
3+ **********************************
4+
5+ .. autoclass :: rmgpy.kinetics.StickingCoefficient
6+
7+ The Sticking coefficient class uses an Arrhenius-like expression to determine
8+ the sticking coefficient :math: `\gamma ` of a species on a surface.
9+
10+ .. math :: \gamma = A (T/T_0)^{n} \exp\left(-\frac{E_\mathrm{a}}{RT}\right)
11+
12+ Above, :math: `A` is the preexponential factor, :math: `T_0 ` is the reference
13+ temperature, :math: `n` is the temperature exponent, and :math: `E_\mathrm {a}`
14+ is the activation energy.
15+
16+ The sticking coefficient is then used to calculate the rate coefficient :math: `k`
17+ using the following expression:
18+
19+ .. math :: k = \frac{\gamma}{\Gamma} \sqrt{\frac{RT}{2 \pi W}}
20+
21+ where :math: `\Gamma ` is the surface site density and :math: `W` is the molecular
22+ weight of the gas phase species.
Original file line number Diff line number Diff line change 1+ *******************************
2+ rmgpy.kinetics.SurfaceArrhenius
3+ *******************************
4+
5+ .. autoclass :: rmgpy.kinetics.SurfaceArrhenius
6+
7+ The SurfaceArrhenius class uses a rate expression that is identical to the
8+ Arrhenius class:
9+
10+ .. math :: k(T) = A \left( \frac{T}{T_0} \right)^n \exp \left( -\frac{E_\mathrm{a}}{RT} \right)
11+
12+ Above, :math: `A` is the preexponential factor, :math: `T_0 ` is the reference
13+ temperature, :math: `n` is the temperature exponent, and :math: `E_\mathrm {a}`
14+ is the activation energy.
15+
16+ The only difference is the units for :math: `A` are in terms of surface concentration
17+ (:math: `\mathrm {mol/m^2 }`) instead of volume concentration (:math: `\mathrm {mol/m^3 }`).
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