Molecular aspects of temperature swing solvent extraction for brine desalination using imidazole-based solvents

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

doi:10.1016/j.ces.2021.116866

Molecular aspects of temperature swing solvent extraction for brine desalination using imidazole-based solvents

Journal Article · Thu Jun 24 00:00:00 EDT 2021 · Chemical Engineering Science

DOI:https://doi.org/10.1016/j.ces.2021.116866· OSTI ID:1976945

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

University of Alabama, Tuscaloosa, AL (United States); OSTI
University of Alabama, Tuscaloosa, AL (United States)

Solvent extraction desalination has shown to be a promising energy-efficient technique when compared to separation processes usually employed. Despite the remarkable impact of the organic solvent’s molecular characteristics on this process, few studies have been carried out so far to explicitly ascertain the influence of these characteristics on the solubility of water in the solvent. In this report we assess the viability of four different imidazole-based solvents and compare them to an amine compound for solvent extraction desalination of high salinity brines. All-atom molecular simulations of pure solvent and water-solvent bulk mixtures are used to ascertain the influence of the solvents’ molecular structures on solvent–solvent and solvent–water interaction. Our results show that water solubilization in imidazole-based solvents is an endothermic process, while for a secondary amine (diisopropylamine) it is an exothermic process. We show that imidazole-based solvents can be designed to provide characteristics favorable to brine desalination.

View Accepted Manuscript (DOE)

Research Organization:: University of South Alabama, Mobile, AL (United States); University of Alabama, Tuscaloosa, AL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0020282

OSTI ID:: 1976945

Alternate ID(s):: OSTI ID: 1868657

Journal Information:: Chemical Engineering Science, Journal Name: Chemical Engineering Science Journal Issue: C Vol. 247; ISSN 0009-2509

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (43)

PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Efficient estimation of free energy differences from Monte Carlo data Bennett, Charles H. Journal of Computational Physics, Vol. 22, Issue 2 https://doi.org/10.1016/0021-9991(76)90078-4	journal	October 1976
Free energy of TIP4P water and the free energies of hydration of CH4 and Cl- from statistical perturbation theory Jorgensen, William L.; Blake, James F.; Buckner, J. Kathleen Chemical Physics, Vol. 129, Issue 2 https://doi.org/10.1016/0301-0104(89)80004-7	journal	January 1989
Treatment of severely contaminated waste water by a combination of RO, high-pressure RO and NF â potential and limits of the process Rautenbach, R. Journal of Membrane Science, Vol. 174, Issue 2 https://doi.org/10.1016/S0376-7388(00)00388-4	journal	July 2000
Analysis of saline water desalination by directed solvent extraction using octanoic acid Sanap, Dipak B.; Kadam, Kiran D.; Narayan, Mohan Desalination, Vol. 357 https://doi.org/10.1016/j.desal.2014.11.020	journal	February 2015
Energy consumption in desalinating produced water from shale oil and gas extraction Thiel, Gregory P.; Tow, Emily W.; Banchik, Leonardo D. Desalination, Vol. 366 https://doi.org/10.1016/j.desal.2014.12.038	journal	June 2015
Assessing the current state of commercially available membranes and spacers for energy production with pressure retarded osmosis Hickenbottom, Kerri L.; Vanneste, Johan; Elimelech, Menachem Desalination, Vol. 389 https://doi.org/10.1016/j.desal.2015.09.029	journal	July 2016
Thermodynamic analysis and energy efficiency of thermal desalination processes Brogioli, Doriano; La Mantia, Fabio; Yip, Ngai Yin Desalination, Vol. 428 https://doi.org/10.1016/j.desal.2017.11.010	journal	February 2018
Transport and structural properties of osmotic membranes in high-salinity desalination using cascading osmotically mediated reverse osmosis Chen, Xi; Boo, Chanhee; Yip, Ngai Yin Desalination, Vol. 479 https://doi.org/10.1016/j.desal.2020.114335	journal	April 2020
A simple approach to assess water scarcity integrating water quantity and quality Zeng, Zhao; Liu, Junguo; Savenije, Hubert H. G. Ecological Indicators, Vol. 34 https://doi.org/10.1016/j.ecolind.2013.06.012	journal	November 2013
Thermodynamic study of a distiller-electrochemical cell system for energy production from low temperature heat sources Carati, A.; Marino, M.; Brogioli, D. Energy, Vol. 93 https://doi.org/10.1016/j.energy.2015.09.108	journal	December 2015
A molecular simulation approach to the computation of mutual solubility of water and organic liquids: Application to fatty acids Chandran, Prashanth; Shah, Jindal K. Fluid Phase Equilibria, Vol. 472 https://doi.org/10.1016/j.fluid.2018.05.002	journal	September 2018
Non-membrane solvent extraction desalination (SED) technology using solubility-switchable amine Choi, Oh Kyung; Seo, Jun Ho; Kim, Gyeong Soo Journal of Hazardous Materials, Vol. 403 https://doi.org/10.1016/j.jhazmat.2020.123636	journal	February 2021
Current status and technology trends of zero liquid discharge at coal chemical industry in China Xiong, Rihua; Wei, Chang Journal of Water Process Engineering, Vol. 19 https://doi.org/10.1016/j.jwpe.2017.09.005	journal	October 2017
Fouling and its control in membrane distillation—A review Tijing, Leonard D.; Woo, Yun Chul; Choi, June-Seok Journal of Membrane Science, Vol. 475 https://doi.org/10.1016/j.memsci.2014.09.042	journal	February 2015
Zero Liquid Discharge of Ultrahigh-Salinity Brines with Temperature Swing Solvent Extraction Boo, Chanhee; Billinge, Ian H.; Chen, Xi Environmental Science & Technology, Vol. 54, Issue 14 https://doi.org/10.1021/acs.est.0c02555	journal	June 2020
Unlocking High-Salinity Desalination with Cascading Osmotically Mediated Reverse Osmosis: Energy and Operating Pressure Analysis Chen, Xi; Yip, Ngai Yin Environmental Science & Technology, Vol. 52, Issue 4 https://doi.org/10.1021/acs.est.7b05774	journal	January 2018
Membrane-less and Non-Evaporative Desalination of Hypersaline Brines by Temperature Swing Solvent Extraction Boo, Chanhee; Winton, Robert K.; Conway, Kelly M. Environmental Science & Technology Letters, Vol. 6, Issue 6 https://doi.org/10.1021/acs.estlett.9b00182	journal	April 2019
Direct Arsenic Removal from Water Using Non-Membrane, Low-Temperature Directional Solvent Extraction Guo, Jiaji; Luo, Shirui; Liu, Zeyu Journal of Chemical & Engineering Data, Vol. 65, Issue 6 https://doi.org/10.1021/acs.jced.9b00936	journal	May 2020
Microscopic Structure and Solubility Predictions of Multifunctional Solids in Supercritical Carbon Dioxide: A Molecular Simulation Study Noroozi, Javad; Paluch, Andrew S. The Journal of Physical Chemistry B, Vol. 121, Issue 7 https://doi.org/10.1021/acs.jpcb.6b12390	journal	February 2017
1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations Dodda, Leela S.; Vilseck, Jonah Z.; Tirado-Rives, Julian The Journal of Physical Chemistry B, Vol. 121, Issue 15 https://doi.org/10.1021/acs.jpcb.7b00272	journal	January 2017
Forward with Osmosis: Emerging Applications for Greater Sustainability Hoover, Laura A.; Phillip, William A.; Tiraferri, Alberto Environmental Science & Technology, Vol. 45, Issue 23 https://doi.org/10.1021/es202576h	journal	December 2011
Desalination and Reuse of High-Salinity Shale Gas Produced Water: Drivers, Technologies, and Future Directions Shaffer, Devin L.; Arias Chavez, Laura H.; Ben-Sasson, Moshe Environmental Science & Technology, Vol. 47, Issue 17 https://doi.org/10.1021/es401966e	journal	August 2013
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin Jorgensen, William L.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 110, Issue 6 https://doi.org/10.1021/ja00214a001	journal	March 1988
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Observation of the Imidazole-Imidazolium Hydrogen Bonds Responsible for Selective Proton Conductance in the Influenza A M2 Channel Fu, Riqiang; Miao, Yimin; Qin, Huajun Journal of the American Chemical Society, Vol. 142, Issue 5 https://doi.org/10.1021/jacs.9b09985	journal	January 2020
Vapor−Liquid Equilibrium of Binary Mixtures Containing Diethylamine + Diisopropylamine, Diethylamine + Dipropylamine, and Chloroform + Diisopropylamine at 101.3 kPa, and Vapor Pressures of Dipropylamine Resa, José M.; González, Cristina; Ortiz de Landaluce, Salomé Journal of Chemical & Engineering Data, Vol. 45, Issue 5 https://doi.org/10.1021/je000020g	journal	July 2000
Structure and Amine-Water Solubility in Desalination by Solvent Extraction. Davidson, R. R.; Smith, W. H.; Hood, D. W. Journal of Chemical & Engineering Data, Vol. 5, Issue 4 https://doi.org/10.1021/je60008a005	journal	October 1960
Very low temperature membrane-free desalination by directional solvent extraction Bajpayee, Anurag; Luo, Tengfei; Muto, Andrew Energy & Environmental Science, Vol. 4, Issue 5 https://doi.org/10.1039/c1ee01027a	journal	January 2011
Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins Shirts, Michael R.; Pitera, Jed W.; Swope, William C. The Journal of Chemical Physics, Vol. 119, Issue 11 https://doi.org/10.1063/1.1587119	journal	September 2003
Canonical sampling through velocity rescaling Bussi, Giovanni; Donadio, Davide; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2408420	journal	January 2007
Application of Ewald summations to long-range dispersion forces in ’t Veld, Pieter J.; Ismail, Ahmed E.; Grest, Gary S. The Journal of Chemical Physics, Vol. 127, Issue 14 https://doi.org/10.1063/1.2770730	journal	October 2007
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
Solvation thermodynamics of nonionic solutes Ben‐Naim, A.; Marcus, Y. The Journal of Chemical Physics, Vol. 81, Issue 4 https://doi.org/10.1063/1.447824	journal	August 1984
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Darden, Tom; York, Darrin; Pedersen, Lee The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464397	journal	June 1993
Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions Isele-Holder, Rolf E.; Mitchell, Wayne; Ismail, Ahmed E. The Journal of Chemical Physics, Vol. 137, Issue 17 https://doi.org/10.1063/1.4764089	journal	November 2012
Exceptional ion rejection ability of directional solvent for non-membrane desalination Rish, Daniel; Luo, Shirui; Kurtz, Brien Applied Physics Letters, Vol. 104, Issue 2 https://doi.org/10.1063/1.4861835	journal	January 2014
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems Jorgensen, W. L.; Tirado-Rives, J. Proceedings of the National Academy of Sciences, Vol. 102, Issue 19 https://doi.org/10.1073/pnas.0408037102	journal	May 2005
Constant pressure molecular dynamics for molecular systems Nosé, Shuichi; Klein, M. L. Molecular Physics, Vol. 50, Issue 5 https://doi.org/10.1080/00268978300102851	journal	December 1983
Produced Water in the Western United States: Geographical Distribution, Occurrence, and Composition Benko, Katie L.; Drewes, Jörg E. Environmental Engineering Science, Vol. 25, Issue 2 https://doi.org/10.1089/ees.2007.0026	journal	March 2008
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands Dodda, Leela S.; Cabeza de Vaca, Israel; Tirado-Rives, Julian Nucleic Acids Research, Vol. 45, Issue W1 https://doi.org/10.1093/nar/gkx312	journal	April 2017
The Microwave Spectrum of Imidazole; Complete Structure and the Electron Distribution from Nuclear Quadrupole Coupling Tensors and Dipole Moment Orientation Christen, Dines; Griffiths, John H.; Sheridan, John Zeitschrift für Naturforschung A, Vol. 36, Issue 12 https://doi.org/10.1515/zna-1981-1220	journal	January 1981

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