Prediction of phase equilibria and Gibbs free energies of transfer using molecular exchange Monte Carlo in the Gibbs ensemble
Prediction of phase equilibria and Gibbs free energies of transfer using molecular exchange Monte Carlo in the Gibbs ensemble
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DOI：
10.1016/j.fluid.2018.12.032
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发表时间：
2019-05-01
影响因子：
2.6
通讯作者：
Potoff, Jeffrey J.
中科院分区：
文献类型：
--
作者：
Barhaghi, Mohammad Soroush;Potoff, Jeffrey J.
将分子交换蒙特卡罗（MEMC）方法推广到吉布斯系综蒙特卡罗（GEMC）. MEMC方法的效用是通过使用等压-等温GEMC模拟计算正构烷烃从蒸气转移到液体1-辛醇，正十六烷和2，2，4-三甲基戊烷的自由能来证明的。对相平衡的可转移电位（TraPPE）和米氏电位进行计算。对于所有的溶质，米氏电位预测的转移自由能是在0.1千卡/摩尔的实验溶剂化在正十六烷和2，2，4-三甲基戊烷。对于TraPPE，溶质短于正丁烷显示类似的协议与实验，但正十六烷和2，2，4-三甲基戊烷中的正辛烷的自由能分别超过预测约0.25和0.5千卡/摩尔。(C)2019 Elsevier B. V.版权所有。
The molecular exchange Monte Carlo (MEMC) method is extended to Gibbs ensemble Monte Carlo (GEMC). The utility of the MEMC method is demonstrated through the calculation of the free energies of transfer of n-alkanes from vapor into liquid 1-octanol, n-hexadecane, and 2,2,4-trimethylpentane using isobaric-isothermal GEMC simulations. Calculations are performed for both the Transferable Potentials for Phase Equilibria (TraPPE) and Mie potentials. For all solutes, the Mie potentials predict free energies of transfer that are within 0.1 kcal/mol of experiment for solvation in n-hexadecane and 2,2,4-trimethylpentane. For TraPPE, solutes shorter than n-butane show similar agreement with experiment, but free energies for n-octane in n-hexadencane and 2,2,4-trimethylpentane are over-predicted by approximately 0.25 and 0.5 kcal/mol, respectively. (C) 2019 Elsevier B.V. All rights reserved.