A practical guide to surface kinetic Monte Carlo simulations

Mie Andersen; Chiara Panosetti; Karsten Reuter

doi:10.3389/fchem.2019.00202

A practical guide to surface kinetic Monte Carlo simulations

Mie Andersen^*, Chiara Panosetti, Karsten Reuter

^*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Review › Research › peer-review

23 Citations (Scopus)

Abstract

This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central approximations made in implementing a KMC model as well as possible pitfalls. This includes the mapping of the problem onto a lattice and the derivation of rate constant expressions for various elementary processes. Example KMC models will be presented within the application areas surface diffusion, crystal growth and heterogeneous catalysis, covering both transient and steady-state kinetics as well as the preparation of various initial states of the system. We highlight the sensitivity of KMC models to the elementary processes included, as well as to possible errors in the rate constants. For catalysis models in particular, a recurrent challenge is the occurrence of processes at very different timescales, e.g., fast diffusion processes and slow chemical reactions. We demonstrate how to overcome this timescale disparity problem using recently developed acceleration algorithms. Finally, we will discuss how to account for lateral interactions between the species adsorbed to the lattice, which can play an important role in all application areas covered here.

Original language	English
Article number	202
Journal	Frontiers in chemistry
Volume	7
Issue	APR
ISSN	2296-2646
DOIs	https://doi.org/10.3389/fchem.2019.00202
Publication status	Published - 2019
Externally published	Yes

Keywords

Crystal growth
Heterogeneous catalysis
Kinetic Monte Carlo
Lateral interactions
Lattice gas model
Sensitivity analysis
Surface diffusion

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10.3389/fchem.2019.00202

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title = "A practical guide to surface kinetic Monte Carlo simulations",

abstract = "This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central approximations made in implementing a KMC model as well as possible pitfalls. This includes the mapping of the problem onto a lattice and the derivation of rate constant expressions for various elementary processes. Example KMC models will be presented within the application areas surface diffusion, crystal growth and heterogeneous catalysis, covering both transient and steady-state kinetics as well as the preparation of various initial states of the system. We highlight the sensitivity of KMC models to the elementary processes included, as well as to possible errors in the rate constants. For catalysis models in particular, a recurrent challenge is the occurrence of processes at very different timescales, e.g., fast diffusion processes and slow chemical reactions. We demonstrate how to overcome this timescale disparity problem using recently developed acceleration algorithms. Finally, we will discuss how to account for lateral interactions between the species adsorbed to the lattice, which can play an important role in all application areas covered here.",

keywords = "Crystal growth, Heterogeneous catalysis, Kinetic Monte Carlo, Lateral interactions, Lattice gas model, Sensitivity analysis, Surface diffusion",

author = "Mie Andersen and Chiara Panosetti and Karsten Reuter",

note = "Funding Information: The authors would like to acknowledge Juan Manuel Lorenzi and Michael Seibt for assistance in the development of the tutorial KMC models presented in this review article as well as for helping with creating some of the figures shown. This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement 736299. Responsibility for the information and views set out in this article lies entirely with the authors. Chiara Panosetti would like to acknowledge funding from the German Research Foundation (DFG) through grant no DFG PA 2932/1-1. The publishing of this work was supported by DFG and the Technical University of Munich (TUM) in the framework of the Open Access Publishing Program. Publisher Copyright: {\textcopyright} 2019 Andersen, Panosetti and Reuter. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.",

year = "2019",

doi = "10.3389/fchem.2019.00202",

language = "English",

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journal = "Frontiers in chemistry",

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AU - Andersen, Mie

AU - Panosetti, Chiara

AU - Reuter, Karsten

N1 - Funding Information: The authors would like to acknowledge Juan Manuel Lorenzi and Michael Seibt for assistance in the development of the tutorial KMC models presented in this review article as well as for helping with creating some of the figures shown. This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement 736299. Responsibility for the information and views set out in this article lies entirely with the authors. Chiara Panosetti would like to acknowledge funding from the German Research Foundation (DFG) through grant no DFG PA 2932/1-1. The publishing of this work was supported by DFG and the Technical University of Munich (TUM) in the framework of the Open Access Publishing Program. Publisher Copyright: © 2019 Andersen, Panosetti and Reuter. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.

PY - 2019

Y1 - 2019

N2 - This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central approximations made in implementing a KMC model as well as possible pitfalls. This includes the mapping of the problem onto a lattice and the derivation of rate constant expressions for various elementary processes. Example KMC models will be presented within the application areas surface diffusion, crystal growth and heterogeneous catalysis, covering both transient and steady-state kinetics as well as the preparation of various initial states of the system. We highlight the sensitivity of KMC models to the elementary processes included, as well as to possible errors in the rate constants. For catalysis models in particular, a recurrent challenge is the occurrence of processes at very different timescales, e.g., fast diffusion processes and slow chemical reactions. We demonstrate how to overcome this timescale disparity problem using recently developed acceleration algorithms. Finally, we will discuss how to account for lateral interactions between the species adsorbed to the lattice, which can play an important role in all application areas covered here.

AB - This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central approximations made in implementing a KMC model as well as possible pitfalls. This includes the mapping of the problem onto a lattice and the derivation of rate constant expressions for various elementary processes. Example KMC models will be presented within the application areas surface diffusion, crystal growth and heterogeneous catalysis, covering both transient and steady-state kinetics as well as the preparation of various initial states of the system. We highlight the sensitivity of KMC models to the elementary processes included, as well as to possible errors in the rate constants. For catalysis models in particular, a recurrent challenge is the occurrence of processes at very different timescales, e.g., fast diffusion processes and slow chemical reactions. We demonstrate how to overcome this timescale disparity problem using recently developed acceleration algorithms. Finally, we will discuss how to account for lateral interactions between the species adsorbed to the lattice, which can play an important role in all application areas covered here.

KW - Crystal growth

KW - Heterogeneous catalysis

KW - Kinetic Monte Carlo

KW - Lateral interactions

KW - Lattice gas model

KW - Sensitivity analysis

KW - Surface diffusion

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VL - 7

JO - Frontiers in chemistry

JF - Frontiers in chemistry

IS - APR

M1 - 202

ER -

A practical guide to surface kinetic Monte Carlo simulations

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Keywords

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