TY - JOUR
T1 - Effects of ionic hydration and hydrogen bonding on flow resistance of ionic aqueous solutions confined in molybdenum disulfide nanoslits
T2 - 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 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/6/15
Y1 - 2019/6/15
N2 - Single-layer molybdenum disulfide (MoS 2 ) 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 MoS 2 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 (MoS 2 ) 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 MoS 2 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.
KW - Flow resistance
KW - Ionic aqueous solutions
KW - MoS
KW - Molecular simulations
KW - Nanoconfinement
UR - http://www.scopus.com/inward/record.url?scp=85061545923&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2019.02.012
DO - 10.1016/j.fluid.2019.02.012
M3 - 文章
AN - SCOPUS:85061545923
SN - 0378-3812
VL - 489
SP - 23
EP - 29
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
ER -