Molecular Dynamics Simulations on the Glass-to-liquid Transition in High Density Amorphous Ice

2009 ◽  
Vol 223 (9) ◽  
pp. 1047-1062 ◽  
Author(s):  
Markus Seidl ◽  
Thomas Loerting ◽  
Gerhard Zifferer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Density ◽  
Amorphous Ice ◽  
Liquid Transition ◽  
Dynamics Simulations

Simulation of Dynamics of Solid-Liquid Transition

1995 ◽  
Vol 407 ◽  
Author(s):  
Y. Kogure ◽  
H. Masuyama ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nearest Neighbour ◽  
Neighbour Distance ◽  
Liquid Transition ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Copper Crystals

ABSTRACTMolecular dynamics simulations on the solid-liquid transition of copper crystals have been performed. The configulation and the motion of atoms are monitored by RDF. It is seen that the height of the first peak in the RDF, which located at the nearest neighbour distance, decreased drastically as the temperature is increased.

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.

Theoretical investigations of a platinum–water interface using quantum-mechanics-molecular-mechanics based molecular dynamics simulations

2019 ◽  
Vol 21 (44) ◽  
pp. 24345-24353
Author(s):  
R. P. Hardikar ◽  
Unmesh Mondal ◽  
Foram M. Thakkar ◽  
Sudip Roy ◽  
Prasenjit Ghosh
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanics ◽  
Water Layer ◽  
High Density ◽  
Interface Region ◽  
Water Interface ◽  
Theoretical Investigations ◽  
Dynamics Simulations

Formation of high density liquid in the water layer at the Pt–water interface. Significantly large single H-bond donors at the interface region.

scholarly journals The structure of clusters formed by Stockmayer supracolloidal magnetic polymers

2019 ◽  
Vol 42 (12) ◽  
Author(s):  
Ekaterina V. Novak ◽  
Elena S. Pyanzina ◽  
Pedro A. Sánchez ◽  
Sofia S. Kantorovich
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Critical Point ◽  
Internal Structure ◽  
Self Assembly ◽  
Hard Spheres ◽  
The Self ◽  
Liquid Transition ◽  
Soft Spheres ◽  
Dynamics Simulations

Abstract. Unlike Stockmayer fluids, that prove to undergo gas-liquid transition on cooling, the system of dipolar hard or soft spheres without any additional central attraction so far has not been shown to have a critical point. Instead, in the latter, one observes diverse self-assembly scenarios. Crosslinking dipolar soft spheres into supracolloidal magnetic polymer-like structures (SMPs) changes the self-assembly behaviour. Moreover, aggregation in systems of SMPs strongly depends on the constituent topology. For Y- and X-shaped SMPs, under the same conditions in which dipolar hard spheres would form chains, the formation of very large loose gel-like clusters was observed (E. Novak et al., J. Mol. Liq. 271, 631 (2018)). In this work, using molecular dynamics simulations, we investigate the self-assembly in suspensions of four topologically different SMPs --chains, rings, X and Y-- whose monomers interact via Stockmayer potential. As expected, compact drop-like clusters are formed by SMPs in all cases if the central isotropic attraction is introduced, however, their shape and internal structure turn out to depend on the SMPs topology. Graphical abstract

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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