Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Barbosa, Gabriel D.; Dach, Elizabeth; Liu, Xiaoyang; Yip, Ngai Yin; Turner, C. Heath

doi:10.1016/j.desal.2022.115863

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Journal Article · Wed May 25 00:00:00 EDT 2022 · Desalination

DOI:https://doi.org/10.1016/j.desal.2022.115863· OSTI ID:1977063

Barbosa, Gabriel D. ^[1]; Dach, Elizabeth ^[2]; Liu, Xiaoyang ^[3]; Yip, Ngai Yin ^[2]; Turner, C. Heath ^[3]

Univ. of Alabama, Tuscaloosa, AL (United States); OSTI
Columbia Univ., New York, NY (United States)
Univ. of Alabama, Tuscaloosa, AL (United States)

Rapid global urbanization and high-salinity wastewater disposal from industrial activities have exerted significant pressure on water resources. Over the past few years, temperature swing solvent extraction (TSSE) has been identified as a promising technique to desalinate hypersaline brines. Despite its potential, the TSSE desalination literature has been mainly based on empirical insights, and the limited molecular simulation studies have primarily focused on NaCl brines. Herein, we use molecular dynamics (MD) simulations to study the TSSE desalination of four different brines, namely, KCl, KBr, NaCl, and NaBr using diisopropylamine as the solvent. Based on both bulk and interfacial brine-diisopropylamine MD results, here we investigate the qualitative and quantitative performance of the simulations by benchmarking these results against our experimental evaluations of these same systems. MD results provide satisfactory qualitative agreement with the experimental data of water solubilization in the organic phase and amine solubilization in the aqueous phase for the KBr, KCl, and NaBr brines. Also, the molecular mechanism of solvation of ionic species by water molecules over diisopropylamine suggested by the MD simulations is in agreement with our experimental data. However, larger qualitative and quantitative deviations were observed for the NaCl brines, and this is likely due to polarization and charge transfer effects, as quantified by our quantum chemical calculations.

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:: 1977063

Journal Information:: Desalination, Journal Name: Desalination Journal Issue: C Vol. 537; ISSN 0011-9164

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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