High-salinity brine desalination with amine-based temperature swing solvent extraction: A molecular dynamics study

Barbosa, Gabriel D.; Liu, Xiaoyang; Bara, Jason E.; Weinman, Steven T.; Turner, C. Heath

doi:10.1016/j.molliq.2021.117359

High-salinity brine desalination with amine-based temperature swing solvent extraction: A molecular dynamics study

Journal Article · Wed Sep 01 00:00:00 EDT 2021 · Journal of Molecular Liquids

DOI:https://doi.org/10.1016/j.molliq.2021.117359· OSTI ID:1977458

Barbosa, Gabriel D. ^[1]; Liu, Xiaoyang ^[2]; Bara, Jason E. ^[2]; Weinman, Steven T. ^[2]; Turner, C. Heath ^[2]

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

Solvent extraction desalination (SED) is a promising technique for efficiently treating high salinity brines. However, only a few studies in the literature have investigated the influence of the molecular characteristics of the organic solvents on the emergent performance of the separation process. Thus, in this work we investigate the influence of the molecular structure of four different secondary amines on the desalination process of a concentrated aqueous solution of NaCl. Molecular dynamics simulations and free energy calculations are used to obtain the thermodynamic and structural properties of the pure solvent bulk phase, as well as a homogeneous solvent-water bulk mixture. Furthermore, solvent-water and solvent-brine interfacial systems are used to explicitly analyze the water partitioning behavior in the relevant temperature range for SED. The water solubilization in these secondary amines is found to be an exothermic process. Additionally, although the hydrogen-bonding interaction between the water and solvent molecules are beneficial, this interaction is not necessarily the dominant factor for ranking the water solubility performance of the different solvents. Finally, the excess volume of mixing of the bulk solvent-water mixture, as well as the electrostatic surface features of the solvents are also found to provide important clues for screening solvent behavior.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0020282

OSTI ID:: 1977458

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Vol. 341; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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