Properties of the vapor-liquid interface of 16 binary mixtures were studied using molecular dynamics simulations and density gradient theory in combination with the PCP-SAFT equation of state. All binary combinations of the heavy-boiling components (cyclohexane, toluene, acetone, and carbon tetrachloride) with the light-boiling components (methane, carbon dioxide, hydrogen chloride, and nitrogen) were investigated at 0.7 times the critical temperature of the heavy-boiling component in the whole composition range. Data on the surface tension, the enrichment, the relative adsorption, and the interfacial thickness, as well as for the vapor-liquid equilibrium and Henry's law constant are reported. The binary interaction parameters were fitted to experimental data in a consistent way for all systems and both methods. Overall, the results from both methods agree well for all investigated properties. The interfacial properties of the different studied systems differ strongly. We show that these differences are directly related to the underlying phase equilibrium behavior.

中文翻译：

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从分子模拟和密度梯度理论研究二元混合物的气液界面性质


利用分子动力学模拟和密度梯度理论结合PCP-SAFT状态方程研究了16种二元混合物的汽液界面性质。重沸点组分（环己烷、甲苯、丙酮和四氯化碳）与轻沸点组分（甲烷、二氧化碳、氯化氢和氮气）的所有二元组合均在重沸点临界温度的 0.7 倍下进行了研究。整个组成范围内的沸腾组分。报告了表面张力、富集、相对吸附和界面厚度以及汽液平衡和亨利定律常数的数据。对于所有系统和两种方法，二元相互作用参数都以一致的方式拟合到实验数据。总体而言，两种方法的结果对于所有研究的特性都非常吻合。不同研究系统的界面性质差异很大。我们证明这些差异与潜在的相平衡行为直接相关。