Abstract The phase equilibria of ammonia containing systems were investigated using the modified group-contribution PC-SAFT approach. The new proposed parameter set for ammonia with the 2B association scheme shows a better correlation/prediction of the phase behavior of ammonia and its mixtures over other published PC-SAFT parameter sets. The association energy parameter of pure ammonia and its complexes obtained in this work shows a very good agreement with the experimental/simulation data. The assignment of the association scheme for ammonia was discussed and studied using the PC-SAFT EoS by applying the model to describe the phase equilibria of different mixtures. It was found that, in order to accurately describe the phase behavior of ammonia + aromatic, + unsaturated hydrocarbon or + refrigerant (HFCs/HCFCs) mixtures, a cross-association link was necessary. For almost considered mixtures, good vapor-liquid and liquid-liquid equilibria computation results were obtained including the double azeotropes systems.

中文翻译：

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使用 mg-SAFT 模拟氨及其混合物的相行为

摘要 使用改进的基团贡献 PC-SAFT 方法研究了含氨系统的相平衡。与其他已发布的 PC-SAFT 参数集相比，具有 2B 关联方案的新提议的氨参数集显示出更好的氨及其混合物相行为的相关性/预测。在这项工作中获得的纯氨及其配合物的缔合能参数与实验/模拟数据非常吻合。通过应用该模型来描述不同混合物的相平衡，使用 PC-SAFT EoS 讨论和研究了氨的关联方案的分配。发现，为了准确描述氨 + 芳烃、+ 不饱和烃或 + 制冷剂 (HFCs/HCFCs) 混合物的相行为，一个跨协会链接是必要的。对于几乎考虑的混合物，包括双共沸体系在内，获得了良好的汽液和液液平衡计算结果。