Recent advances in the continuous fractional component Monte Carlo methodology. Issue 10 (24th July 2021)

• Record Type: Journal Article
• Authors: Rahbari, A.; Hens, R.; Ramdin, M.; Moultos, O. A.; Dubbeldam, D.; Vlugt, T. J. H.
• Is Part Of: Molecular simulation. Volume 47:Issue 10/11(2021)
• Page Start: 804
• Page End: 823
• Publication Date: 2021-07-24
• Subjects: Continuous fractional component Monte Carlo -- expanded ensembles -- chemical potentials -- partial molar properties -- free energy calculations; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2020.1828585
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: In this paper, we review recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology and present a historic overview of the most important developments that have led to this method. The CFCMC method has gained attention for Monte Carlo simulations of adsorption at high loading, and phase and reaction equilibria of dense systems. It has recently been extended to reactive systems. The main features of the CFCMC method are: (1) Increased molecule exchange efficiency between different phases in single and multicomponent (reactive) systems, which improves the efficiency and accuracy of phase equilibria simulations at high densities; (2) Direct calculation of the chemical potential from a single simulation; (3) Direct calculation of partial molar properties from a single simulation. The developed simulation techniques are incorporated in the open-source molecular simulation software Brick-CFCMC.