Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination

Liu, Xiaoyang; Turner, C. Heath

doi:10.1016/j.molliq.2022.119986

Title: Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination

Journal Article · 02 August 2022 · Journal of Molecular Liquids

DOI: https://doi.org/10.1016/j.molliq.2022.119986 · OSTI ID:1879449

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Univ. of Alabama, Tuscaloosa, AL (United States); The University of Alabama
Univ. of Alabama, Tuscaloosa, AL (United States)

Solvent extraction desalination (SED) is a promising membrane-free desalination technology, but new solvents are still needed that can improve the molecular-level water selectivity, while minimizing solvent contamination in the aqueous phase. Improvements in solvent design for SED require a fundamental understanding of the molecular interactions governing solvation behavior. Herein, quantum chemical calculations are used to delineate different fundamental interactions in water-solvent systems involving 38 different solvents, with a particular focus on the role of the electrostatic potential characteristics. Furthermore, these interactions are rigorously analyzed using the independent gradient model based on Hirshfeld partition (IGMH), Symmetry-Adapted Perturbation Theory (SAPT), as well as the energy decomposition analysis based on force field (EDA-FF) to compare against a standard force field model. The solvation free energies and partition coefficients are also calculated to estimate water extraction performance in a bulk solvent system.

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Research Organization:: Univ. of South Alabama, Mobile, AL (United States)

Sponsoring Organization:: USDOE Established Program to Stimulate Competitive Research (DOE-EPSCoR)

Grant/Contract Number:: SC0020282

OSTI ID:: 1879449

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Vol. 364; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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