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

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ID: 105062
2020
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Abstract
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.
Reference Key
hens2020brickcfcmcjournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
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;
Journal Journal of chemical information and modeling
Year 2020
DOI
10.1021/acs.jcim.0c00334
URL
Keywords
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