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

Molecular dynamics simulations of molecular beam deflection experiments

2006 ◽  
Vol 423 (1-3) ◽  
pp. 13-16 ◽  
Author(s):  
Ph. Dugourd ◽  
R. Antoine ◽  
M. Abd El Rahim ◽  
D. Rayane ◽  
M. Broyer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Beam ◽  
Beam Deflection ◽  
Dynamics Simulations

Reaction mechanisms of C(3PJ) and C+(2PJ) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations

2021 ◽  
Vol 23 (7) ◽  
pp. 4205-4216
Author(s):  
Mohammad Ebrahim Izadi ◽  
Kristof M. Bal ◽  
Ali Maghari ◽  
Erik C. Neyts
Keyword(s):  
Molecular Dynamics ◽  
Interstellar Medium ◽  
Molecular Dynamics Simulations ◽  
Reaction Mechanisms ◽  
Spectroscopic Data ◽  
Molecular Beam ◽  
Quantum Mechanical ◽  
Interstellar Media ◽  
Dynamics Simulations ◽  
Quantum Mechanical Molecular Dynamics

While spectroscopic data on small hydrocarbons in interstellar media along with crossed molecular beam experiments have provided a wealth of information on astrochemical species, much of the underlying mechanistic pathways of their formation remain elusive.

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

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 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.

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