Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method.
Clicks: 323
ID: 105062
2020
Article Quality & Performance Metrics
Overall Quality
Improving Quality
0.0
/100
Combines engagement data with AI-assessed academic quality
Reader Engagement
Emerging Content
0.3
/100
1 views
1 readers
Trending
AI Quality Assessment
Not analyzed
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 |
Citations
No citations found. To add a citation, contact the admin at info@scimatic.org
Comments
No comments yet. Be the first to comment on this article.