MonteCoffee: A programmable kinetic Monte Carlo framework
Journal article, 2018

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.

Author

Mikkel Jørgensen

Chalmers, Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 149 11 114101

Areas of Advance

Nanoscience and Nanotechnology

Subject Categories

Physical Chemistry

Software Engineering

Theoretical Chemistry

Condensed Matter Physics

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1063/1.5046635

More information

Latest update

2/19/2019