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From MKMCXX
The MKMCXX manual
Purpose
MKMCXX is a software suite for constructing and performing microkinetics simulations.
Example simulation
Below, a simple example simulation is shown. The simulation is based on the following input file. In the input file, you specify the compounds, the elementary reaction steps and the boundary conditions of the reaction. The microkinetic network is automatically constructed on the basis of the elementary reaction steps and the corresponding ordinary differential equations are solved over time. The results can be found in a series of data files as well as in ready-to-use graphs.
# Example input for methanation # # This is an example of a comment. Comments should have a # as the first character on a line. # ############################################## # the line below tells the program to start indexing all compounds &compounds settings) CO; 0; 1.0 H2; 0; 3.0 CH4; 0; 0.0 H2O; 0; 0.0 CO*; 1; 0.0 H*; 1; 0.0 C*; 1; 0.0 CH*; 1; 0.0 CH2*; 1; 0.0 CH3*; 1; 0.0 O*; 1; 0.0 OH*; 1; 0.0 H2O*; 1; 0.0 *; 1; 1.0 ################################# # the line below tells the program to start indexing all reactions &reactions # # adsorptions / desorptions - Note that adsorptions and desorption can also be done with Arhenius (AR) equations # m^2 amu K sigma sticking J/mol HK; {CO} + {*} => {CO*}; 1e-19; 28; 2.73; 1; 1; 120e3 HK; {H2} + 2{*} => 2{H*}; 1e-19; 2; 88; 2; 1; 80e3 HK; {H2O} + {*} => {H2O*}; 1e-19; 18; 2; 2; 1; 63e3 # Surface reactions # vf vb Eaf Eab AR; {CO*} + {*} => {C*} + {O*}; 6e11; 4e12; 65e3; 90e3 AR; {C*} + {H*} => {CH*} + {*}; 1e13; 2e13; 40e3; 39e3 AR; {CH*} + {H*} => {CH2*} + {*}; 2e12; 2e11; 75e3; 37e3 AR; {CH2*} + {H*} => {CH3*} + {*}; 2e15; 4e13; 57e3; 47e3 AR; {CH3*} + {H*} => {CH4} + 2{*}; 1e15; 3e9; 130e3; 57e3 AR; 2{OH*} => {H2O*} + {O*}; 5e12; 5e13; 54e3; 28e3 AR; {O*} + {H*} => {OH*} + {*}; 4e14; 5e14; 100e3; 67e3 AR; {OH*} + {H*} => {H2O*} + {*}; 2e15; 4e13; 92e3; 30e3 ################################# # the lines below tell the program which settings we want to use &settings TYPE = SEQUENCERUN PRESSURE = 10 #REAGENTS = {CO},{H2} #KEYCOMPONENTS = {CH4} ################################# # the lines below tell the program which runs we want to perform &runs # Temp; Time; AbsTol; RelTol 400; 1e8; 1e-12; 1e-12 450; 1e6; 1e-12; 1e-12 500; 1e4; 1e-12; 1e-12 550; 1e2; 1e-12; 1e-12 600; 1e1; 1e-12; 1e-12 650; 1e1; 1e-12; 1e-12 700; 1e1; 1e-12; 1e-12 750; 1e1; 1e-12; 1e-12 800; 1e1; 1e-12; 1e-12 850; 1e1; 1e-12; 1e-12 900; 1e1; 1e-12; 1e-12 950; 1e1; 1e-12; 1e-12 1000; 1e1; 1e-12; 1e-12 1050; 1e1; 1e-12; 1e-12 1100; 1e1; 1e-12; 1e-12 1150; 1e1; 1e-12; 1e-12 1200; 1e1; 1e-12; 1e-12 1250; 1e1; 1e-12; 1e-12 1300; 1e1; 1e-12; 1e-12 1350; 1e1; 1e-12; 1e-12 1400; 1e1; 1e-12; 1e-12