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.
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.
- Flow resistance
- Ionic aqueous solutions
- Molecular simulations
Zhang, Y., Zhu, W., Li, J., Zhu, Y., Wang, A., Lu, X., Li, W., & Shi, Y. (2019). Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits: Insights from molecular dynamics simulations. Fluid Phase Equilibria, 489, 23-29. https://doi.org/10.1016/j.fluid.2019.02.012