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

作者：Yi, Hao; Zhang, Xian; Zhao, Yunliang^*; Liu, Lingyun; Song, Shaoxian

来源：Surface and Interface Analysis, 2016, 48(9): 976-980.

DOI：10.1002/sia.6000

• montmorillonite
• hydration shell
• molecular dynamics simulation
• concentration profile
• self-diffusion coefficient

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.

• 出版日期2016-9
• 单位武汉理工大学; 安徽理工大学