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

Power and Renewable Gas Systems

Karl Franzens Universität Graz

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
Journal	American Journal of Physics
DOIs	https://doi.org/10.1119/5.0135841
Publication status	Published - Mar 2023

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Keywords

Gibbs ensemble monte carlo
Phase equilibria
Simulation

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10.1119/5.0135841

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title = "Continuous fractional component Gibbs ensemble Monte Carlo",

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.",

keywords = "Gibbs ensemble monte carlo, Phase equilibria, Simulation",

author = "Niklas Mayr and Michael Haring and Thomas Wallek",

year = "2023",

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doi = "10.1119/5.0135841",

language = "English",

journal = "American Journal of Physics",

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AU - Haring, Michael

AU - Wallek, Thomas

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AB - 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.

KW - Gibbs ensemble monte carlo

KW - Phase equilibria

KW - Simulation

UR - http://dx.doi.org/10.1119/5.0135841

U2 - 10.1119/5.0135841

DO - 10.1119/5.0135841

M3 - Article

SN - 0002-9505

JO - American Journal of Physics

JF - American Journal of Physics

ER -

Continuous fractional component Gibbs ensemble Monte Carlo

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