scholarly journals Spatially resolved collective excitations of nano-plasmas via molecular dynamics simulations and fluid dynamics

2012 ◽  
Vol 14 (11) ◽  
pp. 115016 ◽  
Author(s):  
T Raitza ◽  
H Reinholz ◽  
P-G Reinhard ◽  
G Röpke ◽  
I Broda
Keyword(s):  
Fluid Dynamics ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Collective Excitations ◽  
Spatially Resolved ◽  
Dynamics Simulations

Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)

2018 ◽  
Vol 232 (7-8) ◽  
pp. 973-987 ◽  
Author(s):  
Daniel Sebastiani
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Aqueous Mixtures ◽  
Functional Theory ◽  
Spatially Resolved ◽  
Local Strength ◽  
Dynamics Simulations

Abstract We investigate the effect of several nanoscale confinements on structural and dynamical properties of liquid water and binary aqueous mixtures. By means of molecular dynamics simulations based on density functional theory and atomistic force fields. Our main focus is on the dependence on the structure and the hydrogen-bonding-network of the liquids near the confinement interface at atomistic resolution. As a complementary aspect, spatially resolved profiles of the proton NMR chemical shift values are used to quantify the local strength of the hydrogen-bond-network.

Collective excitations in liquid CD 4 : Neutron scattering and molecular-dynamics simulations

2005 ◽  
Vol 72 (6) ◽  
pp. 969-975 ◽  
Author(s):  
E Guarini ◽  
U Bafile ◽  
F Barocchi ◽  
F Demmel ◽  
F Formisano ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Collective Excitations ◽  
Dynamics Simulations
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