Computational Assessment of an Amine-Based Solvent Library for High-Salinity Brine Desalination,Industrial & Engineering Chemistry Research

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Computational Assessment of an Amine-Based Solvent Library for High-Salinity Brine Desalination
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2023-05-11 , DOI: 10.1021/acs.iecr.3c00879
Gabriel D. Barbosa ₁ , C. Heath Turner ₁

Affiliation

Human population growth has increased the demand for freshwater. Simultaneously, improvements to high-salinity brine desalination technology are needed to treat wastewater from expanding industrial activities. Temperature-swing solvent extraction (TSSE), initially proposed in the 1960s for low-salinity brine desalination, has recently been found to be effective for processing high-salinity brines. Although there have been several individual investigations performed to test the TSSE performance of various amine-based solvents, the desired molecular properties of the best solvent candidates remain unknown. Using molecular simulation data and an unsupervised learning method, the molecular characteristics of 60 different amine-based solvents are analyzed and grouped into clusters based on their thermodynamic properties, such as density, heat of vaporization, volumetric thermal expansion coefficient, solvent–solvent binding free energy, solvation free energy, and number of hydrogen-bonds. Solvents with features most similar to one of the best current TSSE solvents (diisopropylamine) were analyzed further by simulating brine–water interfacial systems. Among the 59 amine-based solvents compared to diisopropylamine, we find that secondary amines with a six-carbon branched or linear structure display the most promising TSSE performance and should be experimentally investigated in the future.

中文翻译：

用于高盐度盐水淡化的胺基溶剂库的计算评估

人口增长增加了对淡水的需求。同时，需要改进高盐度盐水淡化技术，以处理扩大工业活动产生的废水。变温溶剂萃取 (TSSE) 最初于 1960 年代提出，用于低盐度卤水脱盐，最近被发现对处理高盐度卤水有效。尽管已经进行了几项单独的研究来测试各种胺基溶剂的 TSSE 性能，但最佳候选溶剂的所需分子特性仍然未知。使用分子模拟数据和无监督学习方法，分析了 60 种不同胺基溶剂的分子特征，并根据它们的热力学性质（例如密度、汽化热、体积热膨胀系数、溶剂-溶剂结合自由能、溶剂化自由能和氢键数。通过模拟盐水-水界面系统，进一步分析了与目前最好的 TSSE 溶剂之一（二异丙胺）最相似的溶剂。在与二异丙胺相比的 59 种胺基溶剂中，我们发现具有六碳支链或线性结构的仲胺显示出最有前途的 TSSE 性能，应在未来进行实验研究。通过模拟盐水-水界面系统，进一步分析了与目前最好的 TSSE 溶剂之一（二异丙胺）最相似的溶剂。在与二异丙胺相比的 59 种胺基溶剂中，我们发现具有六碳支链或线性结构的仲胺显示出最有前途的 TSSE 性能，应在未来进行实验研究。通过模拟盐水-水界面系统，进一步分析了与目前最好的 TSSE 溶剂之一（二异丙胺）最相似的溶剂。在与二异丙胺相比的 59 种胺基溶剂中，我们发现具有六碳支链或线性结构的仲胺显示出最有前途的 TSSE 性能，应在未来进行实验研究。

更新日期：2023-05-11

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