Skip to content

Commit 036ab3f

Browse files
authored
Merge pull request #2497 from ChrisBNEU to add documentation
Closes #2085 by adding the missing documentation for surface kinetics classes in the api reference
2 parents c6e2c19 + e68a4f8 commit 036ab3f

File tree

3 files changed

+54
-0
lines changed

3 files changed

+54
-0
lines changed

documentation/source/reference/kinetics/index.rst

Lines changed: 15 additions & 0 deletions
Original file line numberDiff line numberDiff 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
Lines changed: 22 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,22 @@
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.
Lines changed: 17 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,17 @@
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}`).

0 commit comments

Comments
 (0)