Abstract In this work a new approach to the cross-association of non-self-associating (NSA) oxygenates with carbonyl oxygens within polar PC-SAFT is developed. Aldehydes, esters and ketones fall into this class of NSA molecules. The challenge in developing such an approach is that predictability of phase behavior of NSA species with alcohols is desired, while at the same time, there is the requirement that the approach must be able to reproduce the phase behavior in aqueous systems. To meet these two criteria, the hydrogen bonding parameters of the NSA oxygenate are adjusted to accurately reproduce the phase behavior with water. With the hydrogen bonding parameters fixed, binary interaction parameters between NSA oxygenates and alcohols must be adjusted to achieve accurate phase behavior. However, as shown in this work, these binary interaction parameters are predictable solely on the basis of alcohol and NSA oxygenate molecular weights. A simple correlation of the binary interaction parameter between these two classes is developed, allowing for accurate representation of the phase behavior with alcohols in absence of phase behavior data to tune the model.

中文翻译：

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用极性 PC-SAFT 状态方程重新审视含氧混合物中交叉缔合相互作用的处理

摘要 在这项工作中，开发了一种在极性 PC-SAFT 中非自缔合 (NSA) 含氧化合物与羰基氧交叉缔合的新方法。醛、酯和酮属于此类 NSA 分子。开发这种方法的挑战在于需要 NSA 物质与醇类的相行为的可预测性，同时要求该方法必须能够重现水性体系中的相行为。为了满足这两个标准，需要调整 NSA 含氧化合物的氢键参数以准确再现与水的相行为。固定氢键参数后，必须调整 NSA 含氧化合物和醇之间的二元相互作用参数以实现准确的相行为。然而，正如这项工作所示，这些二元相互作用参数仅根据醇和 NSA 含氧化合物的分子量即可预测。开发了这两个类别之间二元相互作用参数的简单相关性，允许在没有相行为数据的情况下准确表示醇的相行为以调整模型。