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

页码：976 / 980

页数：5

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