Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations

Yumeng Zhang; Wei Zhu; Jiahui Li; Yudan Zhu; Anran Wang; Xiaohua Lu; Wei Li; Yijun Shi

doi:10.1016/j.fluid.2019.02.012

Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations

Yumeng Zhang, Wei Zhu, Jiahui Li, Yudan Zhu, Anran Wang, Xiaohua Lu, Wei Li, Yijun Shi

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	23-29
Number of pages	7
Journal	Fluid Phase Equilibria
Volume	489
Early online date	11 Feb 2019
DOIs	https://doi.org/10.1016/j.fluid.2019.02.012
Publication status	Published - 15 Jun 2019

Bibliographical note

© 2019, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

Funding: This work was supported by the National Science Foundation of China [21878144, 21576130, 21490584 and 21506090], Project of Jiangsu Natural Science Foundation of China (BK20171464), Qing Lan Project, Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middle-aged Teachers and Presidents, and the State Key Laboratory of Materials- Oriented Chemical Engineering [No. KL15-03 and KL16-01]. We are grateful to the High Performance Computing Center of Nanjing Tech University for supporting the computational resources.

Keywords

Flow resistance
Ionic aqueous solutions
Molecular simulations
MoS
Nanoconfinement

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10.1016/j.fluid.2019.02.012

Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits_ Insights from molecular dynamics simulations
© 2019, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/
Accepted author manuscript, 5.21 MBLicence: CC BY-NC-ND 3.0

Cite this

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title = "Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations",

abstract = "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.",

keywords = "Flow resistance, Ionic aqueous solutions, Molecular simulations, MoS, Nanoconfinement",

author = "Yumeng Zhang and Wei Zhu and Jiahui Li and Yudan Zhu and Anran Wang and Xiaohua Lu and Wei Li and Yijun Shi",

note = "{\textcopyright} 2019, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Funding: This work was supported by the National Science Foundation of China [21878144, 21576130, 21490584 and 21506090], Project of Jiangsu Natural Science Foundation of China (BK20171464), Qing Lan Project, Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middle-aged Teachers and Presidents, and the State Key Laboratory of Materials- Oriented Chemical Engineering [No. KL15-03 and KL16-01]. We are grateful to the High Performance Computing Center of Nanjing Tech University for supporting the computational resources.",

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doi = "10.1016/j.fluid.2019.02.012",

language = "English",

volume = "489",

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journal = "Fluid Phase Equilibria",

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T1 - Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations

AU - Zhang, Yumeng

AU - Zhu, Wei

AU - Li, Jiahui

AU - Zhu, Yudan

AU - Wang, Anran

AU - Lu, Xiaohua

AU - Li, Wei

AU - Shi, Yijun

N1 - © 2019, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Funding: This work was supported by the National Science Foundation of China [21878144, 21576130, 21490584 and 21506090], Project of Jiangsu Natural Science Foundation of China (BK20171464), Qing Lan Project, Jiangsu Overseas Visiting Scholar Program for University Prominent Young & Middle-aged Teachers and Presidents, and the State Key Laboratory of Materials- Oriented Chemical Engineering [No. KL15-03 and KL16-01]. We are grateful to the High Performance Computing Center of Nanjing Tech University for supporting the computational resources.

PY - 2019/6/15

Y1 - 2019/6/15

N2 - 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.

AB - 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.

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JF - Fluid Phase Equilibria

ER -

Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations

Abstract

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Keywords

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