Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the / ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2020-06, Vol.60 (6), p.2678-2682
Main Authors: Hens, Remco, Rahbari, Ahmadreza, Caro-Ortiz, Sebastián, Dawass, Noura, Erdős, Máté, Poursaeidesfahani, Ali, Salehi, Hirad S, Celebi, Alper T, Ramdin, Mahinder, Moultos, Othonas A, Dubbeldam, David, Vlugt, Thijs J H
Format: Article
Language:English
Subjects:
Acetic acid
Application Note
Binary systems
Chemical reactions
Computer Simulation
Enthalpy
Esterification
Methanol
Monte Carlo Method
Monte Carlo simulation
Open source software
Phase equilibria
Software
Thermodynamics
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Summary:We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the / ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble. Molecule transfers are facilitated by the use of fractional molecules which significantly improve the efficiency of the simulations. With the CFC method, one can obtain phase equilibria and properties such as chemical potentials and partial molar enthalpies/volumes directly from a single simulation. It is possible to combine trial moves from different ensembles. This enables simulations of phase equilibria in a system where also a chemical reaction takes place. We demonstrate the applicability of our software by investigating the esterification of methanol with acetic acid in a two-phase system.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.0c00334