Abstract The modified group-contribution PC-SAFT (DOI: 10.1016/j.fluid.2016.09.020) has been extended in this work to model the fluid phase equilibria of strong polar systems. The importance of the association and the polar terms has been investigated using the PC-SAFT EoS by describing the vapor-liquid and liquid-liquid equilibira of several oxygenated compound's mixtures. Oxygenated compounds were considered as polar or “pseudo-associative” or polar-associative molecules. The dipole moment parameter of oxygenated compounds was fixed to the experimental value, while its “pseudo-association” energy parameter was estimated from the dimer association energy of acetone. The results obtained in this work suggest that: accounting for the polar interactions by applying the “pseudo-association” approach could well reproduce the VLE but not able to correctly describe the LLE of their mixtures. Moreover, the addition of a dipolar term with the 1A association scheme to the PC-SAFT EoS has proven necessary to correctly describe the LLE/VLE of acetone containing mixtures.

中文翻译：

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含氧化合物系统的相平衡：极性还是“伪缔合”方法？

摘要 修改后的群贡献 PC-SAFT (DOI: 10.1016/j.fluid.2016.09.020) 在这项工作中得到了扩展，以模拟强极性系统的流体相平衡。通过描述几种含氧化合物混合物的气液和液液平衡，使用 PC-SAFT EoS 研究了关联和极性项的重要性。含氧化合物被认为是极性或“伪缔合”或极性缔合分子。含氧化合物的偶极矩参数固定为实验值，而其“伪缔合”能量参数由丙酮的二聚体缔合能估计。在这项工作中获得的结果表明：通过应用“伪关联”方法来解释极性相互作用可以很好地重现 VLE，但不能正确描述它们混合物的 LLE。此外，已证明将具有 1A 关联方案的偶极项添加到 PC-SAFT EoS 已证明有必要正确描述含丙酮混合物的 LLE/VLE。