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== Purpose ==
 
== Purpose ==
MKMCXX is a software suite for constructing and performing microkinetics simulations.
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MKMCXX is a software suite for constructing and performing microkinetics simulations. MKMCXX allows you to perform complex microkinetic simulations with a large number of compounds and elementary reaction steps in a short amount of time. The core engine of MKMCXX is C++-based and hence very fast. On the basis of a single input file, you are able to perform a detailed microkinetic study on any reaction of interest. Besides these simulations, also various analytical tools are integrated. For instance, a [[degree of rate control analysis]] can be performed to identify rate-controlling steps. All this functionality can be controlled on the basis of single, simple to write, [[input file]]. Maybe the best of all, MKMCXX is completely free (as in beer) and may be used for educational, academic or commercial purposes. Please read the [[license]] for more details.
  
== Example simulation ==
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== Release news ==
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.
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<img src="https://badgen.imc-tue.nl/badge/mkmcxx/%3E2.3.0/blue" />
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As of version 2.3.0, please note the following changes:
  
<pre>
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* Invalid parameters in the <code>&settings</code> block will result in termination of the program. The program will try to provide useful suggestions on possible alternative keywords (if applicable).
# Example input for methanation
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* You can restart a simulation to perform a sensitivity analysis, please read the [[example_selectivity | example]] and the [[Keywords_and_settings | settings page]] for more information. Also have a look at the [[Degree of Selectivity Control showcase]] to get an impression of the new heatmap functionality.
#
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* You can specify the colors in the graphs using the <code>&graph</code>. Details can be found [[Keywords_and_settings#Graphs_block | here ]].
# 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
 
</pre>
 
  
[[Image:Coverage_methane_simulation.png|thumb|Surface coverage for the methanation reaction as a function of temperature.]]
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== Example simulation ==
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To get an impression of the capabilities of MKMCXX, please have a look at an [[Example simulation|example simulation]]. In this simulation, a microkinetic simulation of the methanation reaction is performed.
  
[[Image:Derivative_methane_simulation.png|thumb|Turn-over-frequency for the methanation reaction as a function of temperature.]]
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== Contact ==
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If you have any questions or comments about the program, please have a look first at the [[frequency asked questions]]. If you cannot find your answer there, feel free to send an e-mail to [mailto::info@mkmcxx.nl info@mkmcxx.nl].

Latest revision as of 12:01, 15 April 2020

The MKMCXX manual

Purpose

MKMCXX is a software suite for constructing and performing microkinetics simulations. MKMCXX allows you to perform complex microkinetic simulations with a large number of compounds and elementary reaction steps in a short amount of time. The core engine of MKMCXX is C++-based and hence very fast. On the basis of a single input file, you are able to perform a detailed microkinetic study on any reaction of interest. Besides these simulations, also various analytical tools are integrated. For instance, a degree of rate control analysis can be performed to identify rate-controlling steps. All this functionality can be controlled on the basis of single, simple to write, input file. Maybe the best of all, MKMCXX is completely free (as in beer) and may be used for educational, academic or commercial purposes. Please read the license for more details.

Release news

As of version 2.3.0, please note the following changes:

  • Invalid parameters in the &settings block will result in termination of the program. The program will try to provide useful suggestions on possible alternative keywords (if applicable).
  • You can restart a simulation to perform a sensitivity analysis, please read the example and the settings page for more information. Also have a look at the Degree of Selectivity Control showcase to get an impression of the new heatmap functionality.
  • You can specify the colors in the graphs using the &graph. Details can be found here .

Example simulation

To get an impression of the capabilities of MKMCXX, please have a look at an example simulation. In this simulation, a microkinetic simulation of the methanation reaction is performed.

Contact

If you have any questions or comments about the program, please have a look first at the frequency asked questions. If you cannot find your answer there, feel free to send an e-mail to info@mkmcxx.nl.