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Molecular insight into flow resistance of choline chloride/urea confined in ionic model nanoslits
College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, PR China.
College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, PR China.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, PR China.ORCID iD: 0000-0003-4690-1229
College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, PR China.
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2021 (English)In: Fluid Phase Equilibria, ISSN 0378-3812, E-ISSN 1879-0224, Vol. 533, article id 112934Article in journal (Refereed) Published
Abstract [en]

Choline chloride/urea (1:2) is the most widely used deep eutectic solvent, which has attracted much attention due to its excellent advantages of low cost, environment friendly and easy synthesis. In this work, nanofriction-based molecular dynamics simulations were performed to investigate the effect of interfacial hydrophilicity on the flow resistance of Choline chloride/urea (1:2) confined in ionic model nanoslits. Simulation results showed that the flow resistance of the choline chloride/urea system increases with the increasing interfacial hydrophilicity. Urea molecules form a preferential adsorption layer on the wall. As the interfacial hydrophilicity increases, the number of urea molecules in the interfacial adsorption layer increased, whereas the stability decreased. Unique confined spatial distributions of urea molecules greatly contribute to ionic association between choline cations and chloride anions. Furthermore, with the increase of interfacial hydrophilicity, orientation distributions of urea molecules in the adsorption layer are more orderly, then causing a decrease in the average hydrogen bond number (NHB) of urea molecules. Moreover, the more the NHB of urea molecules, the better is the stability in the interfacial adsorption layer, which in turn results in less flow resistance.

Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 533, article id 112934
Keywords [en]
Molecular simulations, Flow resistance, Microstructure, Nanoconfinement, Choline chloride/urea
National Category
Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-82304DOI: 10.1016/j.fluid.2020.112934ISI: 000615976600005Scopus ID: 2-s2.0-85098855611OAI: oai:DiVA.org:ltu-82304DiVA, id: diva2:1516456
Note

Validerad;2021;Nivå 2;2021-01-12 (alebob);

Finansiär: National Science Foundation of China (21878144, 21838004), Foundation for Innovative Research Groups of the National Natural Science Foundation of China (21921006), Project of Jiangsu Natural Science Foundation of China (BK20171464)

Available from: 2021-01-12 Created: 2021-01-12 Last updated: 2021-03-11Bibliographically approved

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Gao, Qingwei

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