In this tutorial we will walk you through example microkinetic calculations with the program MKMCXX, using the GUI.
- When you publish results in the scientific literature which were obtained with the MKMCXX program you should include the following reference:
- Ivo A. W. Filot, Prof. Dr. Rutger A. van Santen, Prof. Dr. Emiel J. M. Hensen, The Optimally Performing Fischer–Tropsch Catalyst, Angew. Chem. Int. Ed., 53: 12746-12750 (2014)
In the conversion from reagents to their final product(s), often many smaller intermediate steps are involved. These elementary reaction steps have each their individual energy barriers and rate constants, the combination of which yields the overall reaction system behavior. Via microkinetic modeling such a system can be investigated, yielding information on reaction rates and rate-limiting factors.
From a set of elementary reaction steps, MKMCXX automatically sets up and solves a system of differential equations. The following features are present:
- Calculating the reaction rate over a range of temperatures
- Calculating the selectivity between different products
- Determining the reaction orders and apparent activation energies of the reaction
- Calculating the degree of rate control for all reaction steps
- Handle homogeneous and heterogeneous reactions
- Apply a well-mixed or plug-flow reactor
- Modeling Temperature Programmed Desorption
- Modeling isotopic switches