A predictive approach for calculating the binary interaction parameters ( ) of the nonrandom two liquid (NRTL) local composition model is developed, combining molecular simulations with the two‐fluid theory. The binary interaction parameters are determined for the following three sets of model binary mixtures: water + methanol, methanol + methyl acrylate, and water + methyl acrylate. For each binary mixture, the interaction parameters are expressed in terms of molecular size and strength of interactions, which are in turn, calculated from molecular simulations. We show that the binary interaction parameters determined from simulations are in qualitative agreement with those estimated from regressing experimental data. The major factors that determine the binary interaction parameters are outlined based on simple thermodynamic arguments for each mixture. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2758–2769, 2018

中文翻译：

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通过分子模拟预测NRTL二元相互作用参数

一种计算二元相互作用参数的预测方法（ ）将分子模拟与双流体理论相结合，开发了非随机两液（NRTL）局部组成模型。对于以下三组模型二元混合物，确定了二元相互作用参数：水+甲醇，甲醇+丙烯酸甲酯和水+丙烯酸甲酯。对于每种二元混合物，相互作用参数均以分子大小和相互作用强度来表示，而分子大小和相互作用强度又是根据分子模拟计算得出的。我们表明，由模拟确定的二元相互作用参数与回归实验数据估计的定性一致。基于每种混合物的简单热力学参数，概述了决定二元相互作用参数的主要因素。©2018美国化学工程师学会AIChE J，64：2758–2769，2018