Recent advances in the continuous fractional component Monte Carlo methodology

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.

KEYWORDS:

• Continuous fractional component Monte Carlo
• expanded ensembles
• chemical potentials
• partial molar properties
• free energy calculations

Acknowledgments

This work was sponsored by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputer facilities, with financial support from the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (The Netherlands Organization for Scientific Research, NWO). TJHV acknowledges NWO-CW for a VICI grant.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was sponsored by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputer facilities, with financial support from the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (The Netherlands Organization for Scientific Research, NWO). TJHV acknowledges NWO-CW for a VICI grant.