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

[Image: see text] 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-Cano...

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Autores principales: 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.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7312392/
https://www.ncbi.nlm.nih.gov/pubmed/32275829
http://dx.doi.org/10.1021/acs.jcim.0c00334
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author 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.
author_facet 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.
author_sort Hens, Remco
collection PubMed
description [Image: see text] 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.
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spelling pubmed-73123922020-06-24 Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method 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. J Chem Inf Model [Image: see text] 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. American Chemical Society 2020-04-13 2020-06-22 /pmc/articles/PMC7312392/ /pubmed/32275829 http://dx.doi.org/10.1021/acs.jcim.0c00334 Text en Copyright © 2020 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle 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.
Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
title Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
title_full Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
title_fullStr Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
title_full_unstemmed Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
title_short Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
title_sort brick-cfcmc: open source software for monte carlo simulations of phase and reaction equilibria using the continuous fractional component method
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7312392/
https://www.ncbi.nlm.nih.gov/pubmed/32275829
http://dx.doi.org/10.1021/acs.jcim.0c00334
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