Abstract Due to the existence of azeotropic point for the mixture 2,2,3,3-tetrafluoro-1-propanol (TFP) and water, liquid-liquid extraction was adopted to separate TFP from its aqueous mixture with cyclohexanone as extractant in this work. The liquid-liquid phase behaviour for the mixture (TFP + water + cyclohexanone) was investigated at T = (293.15, 303.15 and 313.15) K and p = 101.3 kPa. Both selectivity and partition ratio were used for evaluating the extraction performance of cyclohexanone. Also, the NRTL activity coefficient model was applied to fit the measured LLE data with the regressed the parameters. Meanwhile, the binary interaction parameters were validated to be coherent with the measured LLE data based on the mixing surface analysis of Gibbs energy topology. The calculated values of root-mean-square deviation are 0.024, 0.017 and 0.018 at three temperatures, respectively, which indicates the correlated results agree well with the experimental values. Furthermore, the interaction energies between the components were investigated using DMol3 module to explore the molecular interactions between the components in the mixture.

中文翻译：

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共沸物 2,2,3,3-四氟-1-丙醇和水的分离：液-液平衡测量和相互作用探索

摘要 由于 2,2,3,3-四氟-1-丙醇 (TFP) 与水的混合物存在共沸点，本文采用液-液萃取法，以环己酮为萃取剂，将 TFP 从其水溶液中分离出来。 . 在 T = (293.15、303.15 和 313.15) K 和 p = 101.3 kPa 下研究了混合物 (TFP + 水 + 环己酮) 的液-液相行为。选择性和分配比均用于评价环己酮的萃取性能。此外，应用 NRTL 活动系数模型来拟合测得的 LLE 数据与回归参数。同时，基于吉布斯能量拓扑的混合表面分析，验证了二元相互作用参数与测量的 LLE 数据一致。均方根偏差的计算值为0.024、0.017和0。018 分别在三个温度下，这表明相关结果与实验值吻合良好。此外，使用 DMol3 模块研究了组分之间的相互作用能，以探索混合物中组分之间的分子相互作用。