The associating lattice cluster theory (ALCT) is developed in this work. It is especially useful for describing mixtures of oligomers of varying architecture. As the influence of the structure is predicted, it can also be applied in cases in which pure component data are lacking. ALCT is used here for the calculation of liquid–liquid equilibria (LLE) in the system oleic acid (OA) + formic acid (FA) + formoxystearic acid that is interesting for biopolymer production. Experimental studies of LLE in that system were carried out at 296, 313, and 333 K. Ternary mixtures were prepared from the educts OA and FA using heterogeneous acidic catalysis. Quantitative NMR spectroscopy was applied for the analysis. For the educt system also the excess enthalpy was studied by isothermal titration calorimetry. The prediction of the ternary LLE by ALCT succeeds. © 2018 American Institute of Chemical Engineers AIChE J, 65: 783–791, 2019

中文翻译：

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结合晶格簇理论及其在油酸+甲酸+甲氧基硬脂酸建模中的应用

这项工作发展了关联晶格簇理论（ALCT）。它对于描述不同结构的低聚物的混合物特别有用。由于可以预测结构的影响，因此它也可以应用于缺少纯组分数据的情况。ALCT在这里用于计算油酸（OA）+甲酸（FA）+甲氧基硬脂酸体系中的液-液平衡（LLE），这对于生物聚合物的生产很有趣。在296、313和333 K上对该系统中的LLE进行了实验研究。使用多相酸性催化从OA和FA生成三元混合物。应用定量NMR光谱法进行分析。对于离析物系统，还通过等温滴定量热法研究了过量的焓。ALCT对三元LEE的预测成功。AIChE J，65：783–791，2019