Densification mechanism of GeO2 glass under high pressure: Insight from analyzation and visualization of molecular dynamics data

2020 ◽  
Vol 177 ◽  
pp. 109597
Author(s):  
Nguyen Mai Anh ◽  
Nguyen Thi Thu Trang ◽  
To Thi Nguyet ◽  
Nguyen Van Linh ◽  
Nguyen Van Hong
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Densification Mechanism ◽  
Geo2 Glass

scholarly journals Structure of GeO2 Glass under Compression Using Molecular Dynamics Simulation

2021 ◽  
Vol 37 (1) ◽  
Author(s):  
Nguyen Mai Anh ◽  
Nguyen Thi Thu Trang ◽  
To Thi Nguyet ◽  
Nguyen Van Linh
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulation ◽  
Bond Angle ◽  
Ambient Pressure ◽  
Bond Distance ◽  
Dynamics Simulation ◽  
Peak Splitting ◽  
The Core ◽  
Geo2 Glass

We have investigated the behavior of GeO2 at the temperature of 300 K and the pressure from 0 to 100GPa by using the molecular dynamics simulation (the model with 5499 atoms). The results show that the Ge-Ge, Ge-O bond distance increase but O-O bond distance decreases when increasing the pressure. We find that the peak splitting of Ge-Ge at high pressure corresponds with the Ge-O-Ge and O-Ge-O bond angles. We also find that O-Ge-O bond angle decreases, and Ge-O-Ge bond angle increases with pressure. The core-sharing-bond is major at ambient pressure, but fractions of edge and face-sharing-bonds increase with pressure.  

scholarly journals High-Pressure Transformation ofSiO2Glass from a Tetrahedral to an Octahedral Network: A Joint Approach Using Neutron Diffraction and Molecular Dynamics

2014 ◽  
Vol 113 (13) ◽  
Author(s):  
Anita Zeidler ◽  
Kamil Wezka ◽  
Ruth F. Rowlands ◽  
Dean A. J. Whittaker ◽  
Philip S. Salmon ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Neutron Diffraction ◽  
Joint Approach

scholarly journals Molecular dynamics study of pressure-driven water transport through graphene bilayers

2016 ◽  
Vol 18 (3) ◽  
pp. 1886-1896 ◽  
Author(s):  
Bo Liu ◽  
Renbing Wu ◽  
Julia A. Baimova ◽  
Hong Wu ◽  
Adrian Wing-Keung Law ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Water Transport ◽  
Layered Structures ◽  
Water Molecules ◽  
Flow Rates ◽  
Ultra High Pressure ◽  
Pressure Driven Flow ◽  
Pressure Driven

Water molecules form layered structures inside graphene bilayers and ultra-high pressure-driven flow rates can be observed.

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