Structural Transformations of Ice at High Pressures Via Molecular Dynamics Simulations

1996 ◽  
Vol 18 (1-2) ◽  
pp. 115-132 ◽  
Author(s):  
T. Hashimoto ◽  
S. Sugawara ◽  
Y. Hiwatari
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Pressures ◽  
Structural Transformations ◽  
Dynamics Simulations

Molecular Dynamics Simulations on Melting of Aluminum

2013 ◽  
Vol 423-426 ◽  
pp. 935-938 ◽  
Author(s):  
Ji Feng Li ◽  
Xiao Ping Zhao ◽  
Jian Liu
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
High Pressures ◽  
Ambient Pressure ◽  
Initial Porosity ◽  
Equilibrium Melting Point ◽  
Porosity Effect ◽  
Dynamics Simulations ◽  
Experimental Melting Point

Molecular dynamics simulations were performed to calculate the melting points of perfect crystalline aluminum to high pressures. Under ambientpressure, there exhibits about 20% superheating before melting compared to the experimental melting point. Under high pressures, thecalculated melting temperature increases with the pressure but at a decreasing rate, which agrees well with the Simon's melting equation. Porosity effect was also studied for aluminum crystals with various initial porosity at ambient pressure, which shows that the equilibrium melting point decreases with the initial porosity as experiments expect.

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

2008 ◽  
Vol 120 (44) ◽  
pp. 8615-8619 ◽  
Author(s):  
Fabrice Salles ◽  
Aziz Ghoufi ◽  
Guillaume Maurin ◽  
Robert G. Bell ◽  
Caroline Mellot-Draznieks ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Activation ◽  
Structural Transformations ◽  
Dynamics Simulations

scholarly journals Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations

2019 ◽  
Vol 21 (23) ◽  
pp. 12112-12120
Author(s):  
Seokjin Moon ◽  
Yuh Hijikata ◽  
Stephan Irle
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical ◽  
Structural Transformations ◽  
Nitrogen Plasma ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics

Non-equilbrium quantum chemical molecular dynamics simulations of graphene nitrogenation in plasma reveal the importance of cooperative nitrogen rearrangements.

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

2008 ◽  
Vol 47 (44) ◽  
pp. 8487-8491 ◽  
Author(s):  
Fabrice Salles ◽  
Aziz Ghoufi ◽  
Guillaume Maurin ◽  
Robert G. Bell ◽  
Caroline Mellot-Draznieks ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Activation ◽  
Structural Transformations ◽  
Dynamics Simulations

Hydrogen doping in wide-bandgap amorphous In–Ga–O semiconductors

2020 ◽  
Vol 8 (43) ◽  
pp. 15436-15449
Author(s):  
Julia E. Medvedeva ◽  
Bishal Bhattarai
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structural Transformations ◽  
Wide Bandgap ◽  
Computationally Intensive ◽  
Dynamics Simulations

Microscopic mechanisms of the formation of H defects and their role in passivation of under-coordinated atoms, short- and long-range structural transformations, and the resulting electronic properties of amorphous In–Ga–O with In : Ga = 6 : 4 are investigated using computationally-intensive ab initio molecular dynamics simulations and accurate density-functional calculations.

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