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== Purpose == | == 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. | 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 == | ||
| + | <img src="https://badgen.imc-tue.nl/badge/mkmcxx/%3E2.3.0/blue" /> | ||
| + | |||
| + | As of version 2.3.0, please note the following changes: | ||
| + | |||
| + | * 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). | ||
| + | * 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. | ||
| + | * You can specify the colors in the graphs using the <code>&graph</code>. Details can be found [[Keywords_and_settings#Graphs_block | here ]]. | ||
== Example simulation == | == Example simulation == | ||
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== Contact == | == 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 [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
&settingsblock 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.
