Recent advances in the continuous fractional component Monte Carlo methodology

Journal article (2020)

Authors

A. Rahbari Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
R. Hens Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
M. Ramdin Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
O. Moultos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
D. Dubbeldam Universiteit van Amsterdam
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2020 A. Rahbari, R. Hens, M. Ramdin, O. Moultos, D. Dubbeldam, T.J.H. Vlugt
DOI: https://doi.org/10.1080/08927022.2020.1828585
More Info
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Published Date

2020

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.