Kinetic Monte Carlo – Zacros

Zacros is a powerful Kinetic Monte Carlo software package for simulating molecular phenomena on catalytic surfaces. It allows for dynamic modelling of adsorption, desorption, surface diffusion, and reaction processes on heterogeneous catalysts.

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:

• Zacros website
• Zacros introduction and tutorials

Microkinetics – MKMCXX

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.

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:

• MKMCXX website
• MKMCXX wiki
• Introduction to microkinetic modeling by I.A.W. Filot

Zacros – kinetic Monte Carlo

• Incorporate first-principles quantum chemistry data in Kinetic Monte Carlo simulations
• Full Python support via our pyZacros library. The easiest way to set up high-throughput jobs or complex workflows with Zacros.
• Visualize and build system lattices interactively for insightful analysis (GUI tutorial).
• Default plot functions for quick visualization of adlayer configurations and key simulation aspects
• Automatic Conversion from AMS Energy Landscape Exploration to binding sites lattices used by Zacros

MKMCXX – Microkinetics

• 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
• GUI Tutorial

Microkinetic Modeling of CO Oxidation with AMSKinetics and MKMCXX

Take a look at the AMSkinetics interface to the microkinetics program MKMCXX and how one can use microkinetic modeling to gain insights into the overal system behaviour from a set of of coupled elementary reactions.

Tutorial