Pressure-induced structural change from low-density to high-density amorphous ice by molecular-dynamics simulations

2011 ◽  
Vol 182 (1) ◽  
pp. 49-51 ◽  
Author(s):  
K. Hoshino ◽  
T. Yoshikawa ◽  
S. Munejiri
Keyword(s):  
Molecular Dynamics ◽  
Structural Change ◽  
Molecular Dynamics Simulations ◽  
High Density ◽  
Low Density ◽  
Amorphous Ice ◽  
Dynamics Simulations

scholarly journals Diffusion of molecules in the bulk of a low density amorphous ice from molecular dynamics simulations

2015 ◽  
Vol 17 (17) ◽  
pp. 11455-11468 ◽  
Author(s):  
P. Ghesquière ◽  
T. Mineva ◽  
D. Talbi ◽  
P. Theulé ◽  
J. A. Noble ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Low Density ◽  
Water Ice ◽  
Amorphous Ice ◽  
Dynamics Simulations

Arguments for a solvent driven mechanism for the diffusion of CO, CO2, NH3, and H2CO in a LDA water ice.

Born-Oppenheimer molecular dynamics simulations on structures of high-density and low-density water: A comparison of the SCAN meta-GGA and PBE GGA functionals

2020 ◽  
Author(s):  
Mengli Li ◽  
Lu Chen ◽  
Lirong Gui ◽  
Shuo Cao ◽  
Di Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
High Density ◽  
Ab Initio Molecular Dynamics ◽  
Low Density ◽  
Dynamics Simulations

Using Born-Oppenheimer ab initio molecular dynamics (BOAIMD) simulations, the high-density water (HDW) and low-density water (LDW) structures based on SCAN meta-GGA are compared with those based on PBE GGA. Compared...

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