MonteCoffee: A programmable kinetic Monte Carlo framework

被引：37
作者：
Jorgensen, Mikkel [1 ]
Gronbeck, Henrik
机构：
[1] Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden
来源：
JOURNAL OF CHEMICAL PHYSICS | 2018年 / 149卷 / 11期
基金：
瑞典研究理事会;
关键词：
TOTAL-ENERGY CALCULATIONS; SCALING RELATIONS; SIMULATIONS;
D O I：
10.1063/1.5046635
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. Published by AIP Publishing.
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页数：8
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