A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

Zheming Zheng; Ryan M. Stephens; Richard D. Braatz; Richard C. Alkire; Linda R. Petzold

doi:10.1016/j.jcp.2008.01.056

A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

Zheming Zheng, Ryan M. Stephens, Richard D. Braatz, Richard C. Alkire, Linda R. Petzold

Chemical and Biomolecular Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient.

Original language	English (US)
Pages (from-to)	5184-5199
Number of pages	16
Journal	Journal of Computational Physics
Volume	227
Issue number	10
DOIs	https://doi.org/10.1016/j.jcp.2008.01.056
State	Published - May 1 2008

Keywords

Copper electrodeposition
Kinetic Monte Carlo
Multiscale simulation
Stochastic simulation algorithm

ASJC Scopus subject areas

Numerical Analysis
Modeling and Simulation
Physics and Astronomy (miscellaneous)
Physics and Astronomy(all)
Computer Science Applications
Computational Mathematics
Applied Mathematics

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10.1016/j.jcp.2008.01.056

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title = "A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition",

abstract = "A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient.",

keywords = "Copper electrodeposition, Kinetic Monte Carlo, Multiscale simulation, Stochastic simulation algorithm",

author = "Zheming Zheng and Stephens, {Ryan M.} and Braatz, {Richard D.} and Alkire, {Richard C.} and Petzold, {Linda R.}",

note = "Funding Information: This work was supported by the National Science Foundation under NSF Award NSF/ITR CCF-0428912. ",

year = "2008",

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doi = "10.1016/j.jcp.2008.01.056",

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T1 - A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

AU - Zheng, Zheming

AU - Stephens, Ryan M.

AU - Braatz, Richard D.

AU - Alkire, Richard C.

AU - Petzold, Linda R.

N1 - Funding Information: This work was supported by the National Science Foundation under NSF Award NSF/ITR CCF-0428912.

PY - 2008/5/1

Y1 - 2008/5/1

N2 - A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient.

AB - A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient.

KW - Copper electrodeposition

KW - Kinetic Monte Carlo

KW - Multiscale simulation

KW - Stochastic simulation algorithm

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A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

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