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
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XH Amsterdam, The Netherlands.
J Chem Inf Model. 2020 Jun 22;60(6):2678-2682. doi: 10.1021/acs.jcim.0c00334. Epub 2020 Apr 21.
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.
我们展示了一种新的分子模拟代码Brick-CFCMC，用于使用最先进的模拟技术进行蒙特卡罗模拟。连续分数成分（CFC）方法被用于在NVT系综、吉布斯系综、巨正则系综和反应系综中进行模拟。通过使用分数分子促进分子转移，这显著提高了模拟效率。使用CFC方法，可以直接从单个模拟中获得相平衡以及诸如化学势和偏摩尔焓/体积等性质。可以组合来自不同系综的试探移动。这使得能够模拟同时发生化学反应的系统中的相平衡。我们通过研究甲醇与乙酸在两相系统中的酯化反应来证明我们软件的适用性。
