MonteCoffee: A programmable kinetic Monte Carlo framework

The Journal of Chemical Physics
Mikkel Jørgensen, Henrik Grönbeck

Abstract

Kinetic Monte Carlo (kMC) is an essential tool in heterogeneous catalysis enabling the understanding of dominant reaction mechanisms and kinetic bottlenecks. Here we present MonteCoffee, which is a general-purpose object-oriented and programmable kMC application written in python. We outline the implementation and provide examples on how to perform simulations of reactions on surfaces and nanoparticles and how to simulate sorption isotherms in zeolites. By permitting flexible and fast code development, MonteCoffee is a valuable alternative to previous kMC implementations.

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Citations

Jul 4, 2020·Journal of Computational Chemistry·Sergey S AkimenkoPavel V Stishenko
Apr 27, 2019·Frontiers in Chemistry·Mie AndersenKarsten Reuter
Jan 24, 2020·The Journal of Chemical Physics·D SchmidtF Baletto
Feb 28, 2019·Journal of Chemical Theory and Computation·Amber MaceBerend Smit
May 8, 2019·Journal of the American Chemical Society·Mikkel Jørgensen, Henrik Grönbeck
Sep 2, 2020·The Journal of Physical Chemistry. a·Giannis D Savva, Michail Stamatakis
Dec 23, 2020·Chemical Reviews·Benjamin W J ChenManos Mavrikakis

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