Department of Physics and Competence Centre for Catalysis, Chalmers University of Technology, 412 96 Göteborg, Sweden.
J Chem Phys. 2018 Sep 21;149(11):114101. doi: 10.1063/1.5046635.
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.
动力学蒙特卡罗（kMC）是多相催化中的一个重要工具，它可以帮助理解主要的反应机制和动力学瓶颈。在这里，我们介绍了 MonteCoffee，这是一个用 Python 编写的通用的、面向对象的和可编程的 kMC 应用程序。我们概述了它的实现，并提供了如何在表面和纳米颗粒上进行反应模拟以及如何在沸石中模拟吸附等温线的示例。通过允许灵活和快速的代码开发，MonteCoffee 是对以前的 kMC 实现的一个有价值的替代方案。
