Molecular aspects of temperature swing solvent extraction for brine desalination using imidazole-based solvents

被引：16

作者：

Barbosa, Gabriel D. ^{[1
]}

Bara, Jason E. ^{[1
]}

Weinman, Steven T. ^{[1
]}

Turner, C. Heath ^{[1
]}

机构：

[1] Univ Alabama, Dept Chem & Biol Engn, Tuscaloosa, AL 35487 USA

来源：

CHEMICAL ENGINEERING SCIENCE | 2022年 / 247卷

关键词：

Molecular dynamics; Simulation; Separation; Interface; FREE-ENERGY; POTENTIAL FUNCTIONS; WATER; DYNAMICS; SOLUBILITY; CRYSTALS;

D O I：

10.1016/j.ces.2021.116866

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Solvent extraction desalination has shown to be a promising energy-efficient technique when compared to separation processes usually employed. Despite the remarkable impact of the organic solvent's molecular characteristics on this process, few studies have been carried out so far to explicitly ascertain the influence of these characteristics on the solubility of water in the solvent. Here, we assess the viability of four different imidazole-based solvents and compare them to an amine compound for solvent extraction desalination of high salinity brines. All-atom molecular simulations of pure solvent and water solvent bulk mixtures are used to ascertain the influence of the solvents' molecular structures on solvent-solvent and solvent-water interaction. Our results show that water solubilization in imidazolebased solvents is an endothermic process, while for a secondary amine (diisopropylamine) it is an exothermic process. We show that imidazole-based solvents can be designed to provide characteristics favorable to brine desalination. (c) 2021 Elsevier Ltd. All rights reserved.

引用

页数：13

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