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

R Hens and A Rahbari and S Caro-Ortiz and N Dawass and M Erdos and A Poursaeidesfahani and HS Salehi and AT Celebi and M Ramdin and OA Moultos and D Dubbeldam and TJH Vlugt, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60, 2678-2682 (2020).

DOI: 10.1021/acs.jcim.0c00334

We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Compo-nent (CFC) method is implemented for simulations in the NVT/NPT 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.

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