A general-purpose biasing scheme for Monte Carlo simulation of associating fluids

S. Wierzchowski; D. A. Kofke

doi:10.1063/1.1369131

A general-purpose biasing scheme for Monte Carlo simulation of associating fluids

S. Wierzchowski
, D. A. Kofke

Department of Chemical and Biological Engineering

SUNY Buffalo

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

44 Scopus citations

Abstract

A general-purpose biasing scheme was presented for accelerating convergence of Monte Carlo simulations of associating fluids. A bias scheme was proposed that attempted Monte Carlo trials leading to "unbonding" or "bonding" (UB) transitions of the associating molecules. The UB algorithm was studied via application to the simple ideal-association model of van-Roij. The study revealed that the UB algorithm exhibited better convergence properties compared to aggregation volume bias Monte Carlo (AVBMC) algorithm.

Original language	English
Pages (from-to)	8752-8762
Number of pages	11
Journal	Journal of Chemical Physics
Volume	114
Issue number	20
DOIs	https://doi.org/10.1063/1.1369131
State	Published - May 22 2001

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A general-purpose biasing scheme for Monte Carlo simulation of associating fluids

Abstract

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