Continuous fractional component Gibbs ensemble Monte Carlo

Niklas Mayr; Michael Haring; Thomas Wallek

doi:10.1119/5.0135841

Continuous fractional component Gibbs ensemble Monte Carlo

Niklas Mayr, Michael Haring, Thomas Wallek

Institute of Chemical Engineering and Environmental Technology (6670)

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

Abstract

A continuous fractional component (CFC) approach increases the probability of particle swaps in the context of vapor-liquid equilibrium simulations using the Gibbs ensemble Monte Carlo algorithm. Two variants of the CFC approach are compared for simulations of pure Lennard-Jones (LJ) fluids and binary LJ mixtures as examples. The details of an exemplary CFC implementation are presented. Recommendations are provided to reduce the effort required for the suggested problems.

Original language	English
Pages (from-to)	235-246
Number of pages	12
Journal	American Journal of Physics
Volume	91
Issue number	3
DOIs	https://doi.org/10.1119/5.0135841
Publication status	Published - 1 Mar 2023

ASJC Scopus subject areas

General Physics and Astronomy

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10.1119/5.0135841Licence: CC BY 4.0

Cite this

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Continuous fractional component Gibbs ensemble Monte Carlo

Abstract

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