Abstract Prediction of alcohol-hydrocarbon phase behavior within a SAFT equation of state is a well-studied topic in the recent literature. Most of these studies focus on the phase behavior of alcohols with n-alkanes, and have demonstrated the successful prediction of non-ideal phase behavior. If the same predictability is to be attained for mixtures of alcohols with aromatic species, there must be a systematic approach to allow for the aromatic cores to receive hydrogen bonds. In this work, we develop a new alcohol parameterization within the PC-SAFT equation of state which is shown to give accurate predictions of alcohol-hydrocarbon phase behavior with both saturated and aromatic hydrocarbons. A major application of alcohol-hydrocarbon phase behavior is the prediction of the phase behavior of alcohol-gasoline blends. In a refinery setting, gasoline will be described by a series of petroleum pseudo-components. In conjunction with the developed alcohol parameterization, we demonstrate the ability of the recently developed EMPETRO characterization scheme to predict the phase behavior of alcohols with petroleum pseudo-components. In a sister publication [Vella J. R. and Marshall B. D., Fuel, 2019] we apply this methodology to predict refinery blending properties of alcohol-gasoline blends such as Reid vapor pressure and ASTM D86 distillation curves.

中文翻译：

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烃类的 PC-SAFT 模型 V：应用于石油假组分的醇-烃相行为

摘要 SAFT 状态方程中醇-烃相行为的预测是最近文献中一个深入研究的主题。这些研究大多集中在醇与正烷烃的相行为上，并证明了对非理想相行为的成功预测。如果要对醇与芳香族物质的混合物获得相同的可预测性，则必须有一种系统的方法来允许芳香族核接受氢键。在这项工作中，我们在 PC-SAFT 状态方程中开发了一种新的醇参数化，它被证明可以准确预测饱和烃和芳烃的醇-烃相行为。醇-烃相行为的一个主要应用是预测醇-汽油混合物的相行为。在炼油厂环境中，汽油将被描述为一系列石油伪成分。结合开发的醇参数化，我们展示了最近开发的 EMPETRO 表征方案预测具有石油假组分的醇的相行为的能力。在姊妹出版物 [Vella JR 和 Marshall BD，Fuel，2019 年] 中，我们应用这种方法来预测酒精-汽油混合物的炼油厂混合特性，例如 Reid 蒸气压和 ASTM D86 蒸馏曲线。