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Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations
College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing, PR China.
College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing, PR China.
College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing, PR China.
College of Chemical Engineering, State Key Laboratory of Materials-oriented Chemical Engineering, Nanjing Tech University, Nanjing, PR China.
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2019 (English)In: Fluid Phase Equilibria, ISSN 0378-3812, E-ISSN 1879-0224, Vol. 489, p. 23-29Article in journal (Refereed) Published
Abstract [en]

Single-layer molybdenum disulfide (MoS2) is a novel two-dimensional material that has attracted considerable attention because of its excellent properties. In this work, molecular dynamics simulations were performed to investigate the effect of different kinds of alkali metal ions (Li+, Na+, and K+) on the flow resistance of ionic aqueous solutions confined in MoS2 nanoslits under shearing. Three slit widths (i.e. 1.2, 1.6, and 2.0 nm) were investigated. Simulation results showed that the friction coefficient followed the order of K+ < Na+ < Li+. The friction coefficient decreased with the increasing of slit width. Unique confined spatial distributions of different types of ionic aqueous solutions led to different confined ionic hydrations for different cations. These differences lead to different orientations of surrounding water molecules and then form different hydrogen bond (HB) networks. The friction coefficient was greatly dependent on the number of HBs per water; i.e., the larger the number of HBs formed, the lower was the flow resistance.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 489, p. 23-29
Keywords [en]
MoS2, Ionic aqueous solutions, Molecular simulations, Flow resistance, Nanoconfinement
National Category
Tribology (Interacting Surfaces including Friction, Lubrication and Wear)
Research subject
Machine Elements
Identifiers
URN: urn:nbn:se:ltu:diva-72909DOI: 10.1016/j.fluid.2019.02.012ISI: 000465056300004Scopus ID: 2-s2.0-85061545923OAI: oai:DiVA.org:ltu-72909DiVA, id: diva2:1289089
Note

Validerad;2019;Nivå 2;2019-02-26 (svasva)

Available from: 2019-02-15 Created: 2019-02-15 Last updated: 2019-05-02Bibliographically approved

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Shi, Yijun

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