Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite

Wei Dai; Zhong He Shui; Kai Li; Ping Duan

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

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 44-47Molecular Simulation on Modification of Structure...

Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite

Abstract:

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.

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Periodical:

Applied Mechanics and Materials (Volumes 44-47)

Pages:

2529-2533

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.44-47.2529

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Online since:

December 2010

Authors:

Wei Dai, Zhong He Shui, Kai Li, Ping Duan

Keywords:

Molecular Simulation, Montmorillonite, Structural Modification, Thermodynamic Property

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