Journal of the Taiwan Institute of Chemical Engineers ( IF 5.7 ) Pub Date : 2021-07-06 , DOI: 10.1016/j.jtice.2021.06.029 Elmira Behboudi 1 , Hemayat Shekaari 1 , Mohammed Taghi Zafarani-Moattar 1
The knowledge of thermodynamic properties for D-mannose has of great specific importance in viewpoint of biological behavior and understanding of solute-solvent interactions. In this work, vapor- liquid equilibrium data of ternary systems containing some deep eutectic solvents (DESs) based on choline chloride (ChCl/Urea - ChCl/Ethylene Glycol - ChCl/Glycerol) as co-solvent, D-mannose and water were measured using by isopiestic method at 298.15 K. The PC-SAFT EOS was used for predicting water activity and vapor pressure of water in the solutions. The binary interaction parameter kij between DES and D-mannose were determined from the average fitting parameter interaction of the binary DES-water and D-mannose-water systems. The calculated vapor pressure data with compared to excremental data show AAD% less than 0.09. The ternary (ChCl/Urea + D-mannose + H2O) system has the lowest amount of ARD. Also, the calculated Gibbs free energies of transfer of D-mannose from water to aqueous solution of DES supply favorable interactions between D-mannose with DESs and salting-in effect. Also, the glycerol based DES has stronger interactions rather than the others due to strong hydrogen bonding. Generally, the results indicate the high performance of PC-SAFT to calculate of vapor pressure of water and water activity in the ternary studied systems.
中文翻译:
D-甘露糖水溶液在一些低共熔溶剂中水活度的测量和 PC-SAFT 建模
D-甘露糖的热力学性质的知识在生物学行为和理解溶质-溶剂相互作用方面具有特别重要的意义。在这项工作中,测量了含有一些基于氯化胆碱(ChCl/尿素-ChCl/乙二醇-ChCl/甘油)作为共溶剂、D-甘露糖和水的低共熔溶剂(DESs)的三元系统的气-液平衡数据通过等压法在 298.15 K 下使用。PC-SAFT EOS 用于预测溶液中的水活度和水蒸气压。DES和D-甘露糖之间的二元相互作用参数k ij由二元DES-水和D的平均拟合参数相互作用确定-甘露糖水系统。计算的蒸气压数据与排泄物数据相比显示 AAD% 小于 0.09。三元 (ChCl/尿素 + D -甘露糖 + H 2 O) 系统的 ARD 含量最低。此外,计算出的转移吉布斯自由能的d从水-甘露糖到DES供给的水溶液之间的有利相互作用d甘露糖用Dess和盐溶效果。此外,由于强氢键,基于甘油的 DES 具有更强的相互作用而不是其他相互作用。一般而言,结果表明 PC-SAFT 在计算三元研究系统中的水蒸气压和水活度方面具有高性能。