期刊
MOLECULAR SIMULATION
卷 47, 期 10-11, 页码 804-823出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2020.1828585
关键词
Continuous fractional component Monte Carlo; expanded ensembles; chemical potentials; partial molar properties; free energy calculations
资金
- NWO Exacte Wetenschappen (Physical Sciences)
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (The Netherlands Organization for Scientific Research, NWO)
- NWO-CW
This paper reviews recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology, which has gained attention for simulations of adsorption, phase equilibria, and reaction equilibria. The main features of the CFCMC method include increased molecule exchange efficiency, direct calculation of chemical potential, and direct calculation of partial molar properties from a single simulation.
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.
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