用分子模拟法预测33个体系的三元汽液平衡，
Prediction of ternary vapor-liquid equilibria for 33 systems by molecular simulation,
摘要：
本文以前人工作中建立的78种纯物质的分子模型为基础，系统地研究了三元体系的汽液平衡，并对这78种组分的33个有实验数据的三元混合物进行了分子模拟。混合物模型基于修正的Lorentz-Berthelot组合规则，该规则包含一个二元相互作用参数，该参数在以前的工作中被调整到每个二元子系统的单个实验二元蒸汽压，而不对三元数据进行调整。对33个三元混合物的分子模型预测结果与实验数据进行了比较，几乎在所有情况下，分子模型都能很好地预测三元混合物的性质。
英文摘要：
A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor-liquid equilibria (VLE) in ternary systems.All 33 ternary mixtures of these 78 components for which experimental VLE data is available are studied by molecular simulation. The mixture models are based on the modified Lorentz-Berthelot combining rule that contains one binary interaction parameter which was adjusted to a single experimental binary vapor pressure of each binary subsystem in prior work.No adjustment to ternary data is carried out. The predictions from the molecular models of the 33 ternary mixtures are compared to the available experimental data.In almost all cases, the molecular models give excellent predictions of the ternary mixture properties.
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