Print Email Facebook Twitter Brick-CFCMC Title Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method Author Hens, R. (TU Delft Engineering Thermodynamics) Rahbari, A. (TU Delft Engineering Thermodynamics) Caro Ortiz, S.A. (TU Delft Engineering Thermodynamics) Dawass, N. (TU Delft Engineering Thermodynamics) Erdös, M. (TU Delft Engineering Thermodynamics) Poursaeidesfahani, A. (TU Delft Engineering Thermodynamics) Seyed Salehi, H. (TU Delft Engineering Thermodynamics) Celebi, A.T. (TU Delft Engineering Thermodynamics) Ramdin, M. (TU Delft Engineering Thermodynamics) Moultos, O. (TU Delft Engineering Thermodynamics) Dubbeldam, D. (Universiteit van Amsterdam) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Date 2020 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 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. Subject Monte Carlo simulationsPhase equilibriaThermodynamic propertiesEquilibriumMolecules To reference this document use: http://resolver.tudelft.nl/uuid:5fa7ec57-dd51-4ca7-959a-971aeb6570de DOI https://doi.org/10.1021/acs.jcim.0c00334 ISSN 1549-9596 Source Journal of Chemical Information and Modeling, 60 (6), 2678-2682 Part of collection Institutional Repository Document type journal article Rights © 2020 R. Hens, A. Rahbari, S.A. Caro Ortiz, N. Dawass, M. Erdös, A. Poursaeidesfahani, H. Seyed Salehi, A.T. Celebi, M. Ramdin, O. Moultos, D. Dubbeldam, T.J.H. Vlugt Files PDF acs.jcim.0c00334.pdf 2.49 MB Close viewer /islandora/object/uuid:5fa7ec57-dd51-4ca7-959a-971aeb6570de/datastream/OBJ/view