Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite
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.
W. Dai et al., "Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite", Applied Mechanics and Materials, Vols. 44-47, pp. 2529-2533, 2011