Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite

被引：2

作者：

Dai, Wei ^{[1
]}

Shui, Zhonghe ^{[1
]}

Li, Kai ^{[1
]}

Duan, Ping ^{[1
]}

机构：

[1] Wuhan Univ Technol, Minist Educ, Key Lab Silicate Mat Sci & Engn, Wuhan, Peoples R China

来源：

FRONTIERS OF MANUFACTURING AND DESIGN SCIENCE, PTS 1-4 | 2011年 / 44-47卷

关键词：

montmorillonite; structural modification; thermodynamic properties; molecular simulation;

D O I：

10.4028/www.scientific.net/AMM.44-47.2529

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Modification of structure and thermodynamic properties of montmorillonite is studied by molecular dynamics simulation. The simulation results show that the pure montmorillonite system is unstable in nature, while the structure of doping-modified montmorillonite is more stable. In simulation process, the activity between the molecule and impurity ions maintains strong synergistic effect, and the configuration of the analog system is energetically most stable.

引用

页码：2529 / 2533

页数：5