MonteCoffee: A programmable kinetic Monte Carlo framework
Artikel i vetenskaplig tidskrift, 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.

Författare

Mikkel Jørgensen

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Journal of Chemical Physics

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

Vol. 149 11 114101

Styrkeområden

Nanovetenskap och nanoteknik

Ämneskategorier

Fysikalisk kemi

Programvaruteknik

Teoretisk kemi

Den kondenserade materiens fysik

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1063/1.5046635

Mer information

Senast uppdaterat

2018-12-10