Kinetic Monte Carlo – Zacros
Zacros is a kinetic Monte Carlo code for simulating adsorption, desorption, surface diffusion, and reactions on heterogeneous catalysts. AMSkinetics provides GUI support, Zacros-post visualization, and pyZacros scripting for automated workflows.
The AMSkinetics module provides an interface to Zacros for kinetic Monte Carlo simulations. The interface includes GUI support as well as a dedicated Python library (pyZacros) for easy customization and workflow automation.
For a description of the Zacros program and an overview of the kinetic Monte Carlo method, we refer the reader to the following pages:
Microkinetics – MKMCXX
Microkinetic modeling turns elementary reaction steps, barriers, and rate constants into reactor-level insight. With MKMCXX in AMSkinetics, you can study reaction rates, selectivity, reaction orders, apparent activation energies, and rate-controlling steps.
In AMSkinetics, Microkinetics simulations can be done via an interface to the MKMCXX program by Filot, I.A.W., Zijlstra, B. and Hensen, E.J.M..
For a description of the MKMCXX program and an overview of the microkinetics method, we refer the reader to the following pages:
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