Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite

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.

关键词： montmorillonite structural modification thermodynamic properties molecular simulation

作者: Wei Dai Zhonghe Shui Kai Li Ping Duan

作者单位: Key Laboratory of Silicate Materials Science and Engineering of Ministry of Education,Wuhan Universi Key Laboratory of Silicate Materials Science and Engineering of Ministry of Education,Wuhan Universi

会议类型: 国际会议

会议名称: the 2010 International Conference on Frontiers of Manufacturing and Design Science(第一届制造与设计科学国际会议(ICFMD 2010))

会议地点: 重庆

会议语种:英文

页码: 2529-2533

在线出版日期: 2010-12-11（万方平台首次上网日期，不代表论文的发表时间）