Abstract Experimental phase diagrams for {1-butanol/2-butanol/t-butyl alcohol + potassium hydrogen phosphate (K2HPO4) + water} at 298.15 K have been determined, and their ability to separate an amino acid, L-Tryptophan, were measured. An excess Gibbs energy model has been proposed for modelling of aqueous two-phase systems (ATPS) containing light straight/branched alcohol, K2HPO4, and water. The hybrid ion-interaction and solvation model (HIS) was implemented to calculate the long-range ion-ion and middle-range ion-solvent interactions, and the UNIQUAC model was used for the short-range solvent-solvent interactions. The continuum characteristics such as density, dielectric constant, and solvation parameters were considered as mixed-solvent property dependent correlations. The proposed excess Gibbs energy model, HIS-UNIQUAC, has been found to describe the LLE data in a satisfactory precision of less than 0.331% for mass percent of experimental data. Moreover, the partitioning coefficient shows a perfect correlation (R2 > 0.982) with the long and middle range term of excess Gibbs energy model.

中文翻译：

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L-色氨酸在醇/磷酸钾盐基水相两相系统中分配的平衡数据和热力学研究

摘要 已确定 {1-丁醇/2-丁醇/叔丁醇 + 磷酸氢钾 (K2HPO4) + 水} 在 298.15 K 的实验相图，并测量了它们分离氨基酸 L-色氨酸的能力. 已经提出了一种过量 Gibbs 能量模型，用于对含有轻质直链/支链醇、K2HPO4 和水的含水两相系统 (ATPS) 进行建模。实施混合离子相互作用和溶剂化模型 (HIS) 来计算长程离子-离子和中程离子-溶剂相互作用，并使用 UNIQUAC 模型计算短程溶剂-溶剂相互作用。连续介质特性如密度、介电常数和溶剂化参数被认为是混合溶剂特性相关性。提议的过剩吉布斯能量模型，HIS-UNIQUAC，已经发现以小于 0.331% 的实验数据质量百分比的令人满意的精度描述 LLE 数据。此外，分配系数与超量吉布斯能量模型的中长期项显示出完美的相关性（R2 > 0.982）。