scholarly journals Inhomogeneity of Organically Modified Montmorillonite Revealed by Molecular Dynamics Simulation

ACS Omega ◽  
2021 ◽  
Author(s):  
Masaya Miyagawa ◽  
Fumiya Hirosawa ◽  
Hayato Higuchi ◽  
Hiromitsu Takaba
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Modified Montmorillonite ◽  
Organically Modified Montmorillonite ◽  
Organically Modified

Molecular Simulation on Modification of Structure and Thermodynamic Properties of Montmorillonite

2010 ◽  
Vol 44-47 ◽  
pp. 2529-2533 ◽  
Author(s):  
Wei Dai ◽  
Zhong He Shui ◽  
Kai Li ◽  
Ping Duan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Properties ◽  
Synergistic Effect ◽  
Dynamics Simulation ◽  
Simulation Process ◽  
Modified Montmorillonite ◽  
Analog System ◽  
Impurity Ions ◽  
Simulation Results

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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