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.
Liu, Xiaoyang and Turner, C. Heath. "Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination." Journal of Molecular Liquids, vol. 364, Aug. 2022. https://doi.org/10.1016/j.molliq.2022.119986
Liu, Xiaoyang, & Turner, C. Heath (2022). Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination. Journal of Molecular Liquids, 364. https://doi.org/10.1016/j.molliq.2022.119986
Liu, Xiaoyang, and Turner, C. Heath, "Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination," Journal of Molecular Liquids 364 (2022), https://doi.org/10.1016/j.molliq.2022.119986
@article{osti_1879449,
author = {Liu, Xiaoyang and Turner, C. Heath},
title = {Electronic Structure Calculations of the Fundamental Interactions in Solvent Extraction Desalination},
annote = {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.},
doi = {10.1016/j.molliq.2022.119986},
url = {https://www.osti.gov/biblio/1879449},
journal = {Journal of Molecular Liquids},
issn = {ISSN 0167-7322},
volume = {364},
place = {United States},
publisher = {Elsevier},
year = {2022},
month = {08}}