Molecular dynamics simulations of hydration shell on montmorillonite (001) in water

被引：46
|
作者：
Yi, Hao [1 ,2 ,3 ]
Zhang, Xian [1 ,2 ,3 ]
Zhao, Yunliang [1 ,2 ,3 ]
Liu, Lingyun [4 ]
Song, Shaoxian [1 ,2 ,3 ]
机构：
[1] Wuhan Univ Technol, Sch Resources & Environm Engn, Luoshi Rd 122, Wuhan 430070, Hubei, Peoples R China
[2] Hubei Key Lab Mineral Resources Proc & Environm, Luoshi Rd 122, Wuhan 430070, Hubei, Peoples R China
[3] Hubei Prov Collaborat Innovat Ctr High Efficient, Luoshi Rd 122, Wuhan 430070, Hubei, Peoples R China
[4] Anhui Univ Sci & Technol, Sch Mat Sci & Engn, Shungeng Rd 168, Huainan 232001, Anhui, Peoples R China
来源：
SURFACE AND INTERFACE ANALYSIS | 2016年 / 48卷 / 09期
基金：
中国国家自然科学基金;
关键词：
montmorillonite; hydration shell; molecular dynamics simulation; concentration profile; self-diffusion coefficient; AQUEOUS-SOLUTIONS; STRUCTURED WATER; ENERGETICS; MINERALS; SURFACES;
D O I：
10.1002/sia.6000
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Molecular dynamics simulations (MDS) ofmontmorillonite (001)/water interface systemwere used for studying the hydration shell on themontmorillonite surface in thiswork. The studywas performed on the simulation of concentration profile and self-diffusion coefficients. The results have shown that there was a hydration shell on the surface with the thickness of approximately 1.74nm, which was composed of six ordered water molecule layers, including ordered layers and transition layers. The water molecules in the shell were closely and orderly arranged than those in bulk water, leading to a higher concentration of water molecules. Copyright (C) 2016 John Wiley & Sons, Ltd.
引用
收藏
页码：976 / 980
页数：5
相关论文
共 50 条
  • [31] Hydration Properties of α-, β-, and γ-Cyclodextrins from Molecular Dynamics Simulations
    Jana, Madhurima
    Bandyopadhyay, Sanjoy
    JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (19): : 6347 - 6357
  • [32] Molecular dynamics simulations of the MgO(001) surface hydroxylation
    Oviedo, J
    Calzado, CJ
    Sanz, JF
    JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (10): : 4219 - 4225
  • [33] Hydration shell exchange dynamics for Na+ in water
    Rey, R
    Hynes, JT
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, 8 (47) : 9411 - 9416
  • [34] An ab initio molecular dynamics study of benzene in water at supercritical conditions: Structure, dynamics, and polarity of hydration shell water and the solute
    Choudhary, Ashu
    Chandra, Amalendu
    JOURNAL OF CHEMICAL PHYSICS, 2019, 151 (04):
  • [35] Investigations of peptide hydration using NMR and molecular dynamics simulations: A study of effects of water on the conformation and dynamics of antamanide
    Peng, JW
    Schiffer, CA
    Xu, P
    vanGunsteren, WF
    Ernst, RR
    JOURNAL OF BIOMOLECULAR NMR, 1996, 8 (04) : 453 - 476
  • [36] Dynamics and structure of hydration water on rutile and cassiterite nanopowders studied by quasielastic neutron scattering and molecular dynamics simulations
    Mamontov, E.
    Vlcek, L.
    Wesolowski, D. J.
    Cummings, P. T.
    Wang, W.
    Anovitz, L. M.
    Rosenqvist, J.
    Brown, C. M.
    Sakai, V. Garcia
    JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (11): : 4328 - 4341
  • [37] Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential
    Romano, Salvatore
    de Hijes, Pablo Montero
    Meier, Matthias
    Kresse, Georg
    Franchini, Cesare
    Dellago, Christoph
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 21 (04) : 1951 - 1960
  • [38] Molecular dynamics simulations of hydration, dissolution and nucleation processes at the α-quartz (0001) surface in liquid water
    Du, Zhimei
    de Leeuw, Nora H.
    DALTON TRANSACTIONS, 2006, (22) : 2623 - 2634
  • [39] Molecular Dynamics Simulations of Solvation and Kink Site Formation at the {001} Barite-Water Interface
    Stack, Andrew G.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (06): : 2104 - 2110
  • [40] Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO2 Intercalation in Montmorillonite and Beidellite
    Makaremi, Meysam
    Jordan, Kenneth D.
    Guthrie, George D.
    Myshakin, Evgeniy M.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (27): : 15112 - 15124
12345