Continuous fractional component Gibbs ensemble Monte Carlo

Niklas Mayr, Michael Haring, Thomas Wallek

Publikation: Beitrag in FachzeitschriftArtikelBegutachtung


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.
FachzeitschriftAmerican Journal of Physics
PublikationsstatusVeröffentlicht - März 2023

Research Field

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