Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method
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DOI：
10.1021/acs.jcim.0c00334
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发表时间：
2020-06-22
影响因子：
5.6
通讯作者：
Vlugt, Thijs J. H.
中科院分区：
文献类型：
--
作者：
Hens, Remco;Rahbari, Ahmadreza;Vlugt, Thijs J. H.
我们提出了一个新的分子模拟代码，砖CFCMC，使用国家的最先进的模拟技术进行Monte Carlo模拟。在NVT/NPT系综、吉布斯系综、巨正则系综和反应系综中实现了连续分数成分（CFC）方法的模拟。通过使用分数分子来促进分子转移，这显著提高了模拟的效率。使用CFC方法，可以直接从单个模拟中获得相平衡和性质，例如化学势和偏摩尔比/体积。它是可能的联合收割机试验动作从不同的合奏。这使得能够模拟也发生化学反应的系统中的相平衡。我们证明了我们的软件的适用性，通过研究在两相系统中的甲醇与乙酸的酯化反应。
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.