Molecular-dynamics computer simulations of electronic absorption line shapes at liquid interfaces

1998 ◽  
Author(s):  
Ilan Benjamin ◽  
David Michael
Keyword(s):  
Molecular Dynamics ◽  
Absorption Line ◽  
Computer Simulations ◽  
Electronic Absorption ◽  
Liquid Interfaces ◽  
Line Shapes

A molecular dynamics study of electronic absorption line broadening in high‐pressure nonpolar gases

1995 ◽  
Vol 103 (18) ◽  
pp. 7673-7684 ◽  
Author(s):  
T. Kalbfleisch ◽  
R. Fan ◽  
J. Roebber ◽  
P. Moore ◽  
E. Jacobsen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Absorption Line ◽  
Electronic Absorption ◽  
Line Broadening

scholarly journals Stark-Broadening of Ar K-Shell Lines: A Comparison between Molecular Dynamics Simulations and MERL Results

Atoms ◽  
2021 ◽  
Vol 9 (1) ◽  
pp. 9
Author(s):  
Marco A. Gigosos ◽  
Roberto C. Mancini ◽  
Juan M. Martín-González ◽  
Ricardo Florido
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
High Energy ◽  
Line Profiles ◽  
Interacting Particles ◽  
X Ray ◽  
Line Shapes ◽  
Electron Broadening ◽  
Dynamics Simulations

Analysis of Stark-broadened spectral line profiles is a powerful, non-intrusive diagnostic technique to extract the electron density of high-energy-density plasmas. The increasing number of applications and availability of spectroscopic measurements have stimulated new research on line broadening theory calculations and computer simulations, and their comparison. Here, we discuss a comparative study of Stark-broadened line shapes calculated with computer simulations using non-interacting and interacting particles, and with the multi-electron radiator line shape MERL code. In particular, we focus on Ar K-shell X-ray line transitions in He- and H-like ions, i.e., Heα, Heβ and Heγ in He-like Ar and Lyα, Lyβ and Lyγ in H-like Ar. These lines have been extensively used for X-ray spectroscopy of Ar-doped implosion cores in indirect- and direct-drive inertial confinement fusion (ICF) experiments. The calculations were done for electron densities ranging from 1023 to 3×1024 cm−3 and a representative electron temperature of 1 keV. Comparisons of electron broadening only and complete line profiles including electron and ion broadening effects, as well as Doppler, are presented. Overall, MERL line shapes are narrower than those from independent and interacting particles computer simulations performed at the same conditions. Differences come from the distinctive treatments of electron broadening and are more pronounced in α line transitions. We also discuss the recombination broadening mechanism that naturally emerges from molecular dynamics simulations and its influence on the line shapes. Furthermore, we assess the impact of employing either molecular dynamics or MERL line profiles on the diagnosis of core conditions in implosion experiments performed on the OMEGA laser facility.

scholarly journals Natural and magnetic circular dichroism spectra of nucleosides: effect of the dynamics and environment

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 8411-8419
Author(s):  
Jakub Kaminský ◽  
Valery Andrushchenko ◽  
Petr Bouř
Keyword(s):  
Molecular Dynamics ◽  
Circular Dichroism ◽  
Nucleic Acids ◽  
Electronic Absorption ◽  
Magnetic Circular Dichroism ◽  
Circular Dichroism Spectra ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra

Electronic absorption, natural and magnetic circular dichroism spectra of several nucleosides are simulated to understand their dependence on molecular dynamics and environment, their sensitivity to nucleoside pairing and stacking in nucleic acids.

scholarly journals Simulation of Mechanical Deformation and Tribology of Nano-Thin Amorphous Hydrogenated Carbon (a:Ch) Films Using Molecular Dynamics

1996 ◽  
Vol 436 ◽  
Author(s):  
J. N. Glosli ◽  
M. R. Philpott ◽  
J. Belak
Keyword(s):  
Molecular Dynamics ◽  
Substrate Temperature ◽  
Computer Simulations ◽  
Mechanical Deformation ◽  
Porous Graphite ◽  
Pure Carbon ◽  
Substrate Temperatures ◽  
Amorphous Hydrogenated Carbon ◽  
Deposition Energy

AbstractMolecular dynamics computer simulations are used to study the effect of substrate temperature on the microstructure of deposited amorphous hydrogenated carbon (a:CH) films. A transition from dense diamond-like films to porous graphite-like films is observed between substrate temperatures of 400K and 600K for a deposition energy of 20 eV. The dense a:CH film grown at 300K and 20 eV has a hardness (˜50 GPa) about half that of a pure carbon (a:C) film grown under the same conditions.

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