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.

scholarly journals Molecular dynamics simulations of the ice temperature dependence of water ice photodesorption

2010 ◽  
Vol 132 (18) ◽  
pp. 184510 ◽  
Author(s):  
C. Arasa ◽  
S. Andersson ◽  
H. M. Cuppen ◽  
E. F. van Dishoeck ◽  
G.-J. Kroes
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Water Ice ◽  
Dynamics Simulations

Differences in the Solid­State Structures of Single­Site and Ziegler ­Natta Linear Low­density Polyethylenes as Revealed by Molecular Dynam ics Simulation

2017 ◽  
Author(s):  
Fanny Yuen
Keyword(s):  
Molecular Structure ◽  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Low Temperature ◽  
Molecular Dynamics Simulations ◽  
Stem Length ◽  
Low Density ◽  
Dynamics Simulations ◽  
Experimental Findings ◽  
System Order

The correlations between molecular structure and mechanical properties of linear low ­density polyethylenes are introduced. The program, procedures and conditions for the molecular dynamics simulations of singlesite and Ziegler ­Natta linear low ­density polyethylenes are presented. Resulting structures of the two polymers formed after the low ­temperature equilibrations are illustrated. Findings with regards to system order, stem length, branch distribution and concentration of tie ­chains are discussed. The results are found to be consistent with experimental findings

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...

scholarly journals Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice

2016 ◽  
Vol 114 (2) ◽  
pp. 227-232 ◽  
Author(s):  
M. Alejandra Sánchez ◽  
Tanja Kling ◽  
Tatsuya Ishiyama ◽  
Marc-Jan van Zadel ◽  
Patrick J. Bisson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Surface Melting ◽  
Sum Frequency ◽  
Water Ice ◽  
Basal Face ◽  
Water Layers ◽  
Different Temperatures ◽  
Dynamics Simulations ◽  
Experimental Findings

On the surface of water ice, a quasi-liquid layer (QLL) has been extensively reported at temperatures below its bulk melting point at 273 K. Approaching the bulk melting temperature from below, the thickness of the QLL is known to increase. To elucidate the precise temperature variation of the QLL, and its nature, we investigate the surface melting of hexagonal ice by combining noncontact, surface-specific vibrational sum frequency generation (SFG) spectroscopy and spectra calculated from molecular dynamics simulations. Using SFG, we probe the outermost water layers of distinct single crystalline ice faces at different temperatures. For the basal face, a stepwise, sudden weakening of the hydrogen-bonded structure of the outermost water layers occurs at 257 K. The spectral calculations from the molecular dynamics simulations reproduce the experimental findings; this allows us to interpret our experimental findings in terms of a stepwise change from one to two molten bilayers at the transition temperature.

Dynamics of Argon Collisions with Water Ice:  Molecular Beam Experiments and Molecular Dynamics Simulations

2000 ◽  
Vol 104 (12) ◽  
pp. 2681-2688 ◽  
Author(s):  
Patrik U. Andersson ◽  
Mats B. Någård ◽  
Kim Bolton ◽  
Marcus Svanberg ◽  
Jan B. C. Pettersson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Beam ◽  
Water Ice ◽  
Dynamics Simulations
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