An interplay of electrostatic and excluded volume interactions in the conformational behavior of a dipolar chain: theory and computer simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (17) ◽  
pp. 3232-3235 ◽  
Author(s):  
Yu. D. Gordievskaya ◽  
Yu. A. Budkov ◽  
E. Yu. Kramarenko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Excluded Volume ◽  
Conformational Behavior ◽  
Chain Theory ◽  
Dynamics Simulations

The effect of an interplay between electrostatic and excluded volume interactions on the conformational behavior of a dipolar chain has been studied theoretically and by means of molecular dynamics simulations.

Molecular dynamics simulations of surface reconstruction at the edges of a crack in ruthenium aluminum

1994 ◽  
Vol 9 (3) ◽  
pp. 548-552 ◽  
Author(s):  
C.S. Becquart ◽  
P.C. Clapp ◽  
J.A. Rifkin
Keyword(s):  
Molecular Dynamics ◽  
Free Surface ◽  
Molecular Dynamics Simulations ◽  
Surface Reconstruction ◽  
Computer Simulations ◽  
Interatomic Potentials ◽  
Free Surfaces ◽  
Ductile Behavior ◽  
Dynamics Simulations

Using molecular dynamics computer simulations and interatomic potentials derived partly by Voter and Chen1 and Rifkin et al.,2 we studied the surface reconstruction taking place on free surfaces of arrays of RuAl. Surface reconstruction appears to be very important on {111} and {110} types of planes and almost nonexistent on {100} type of planes. Cracks oriented so that their crack planes were either {111} types or {110} types exhibit on their internal free surface important surface reconstruction. It is believed that this effect may have some contribution in the brittle versus ductile behavior of the crack.

On the Relationship of the Relative Intensity I3 and a Cavity Number as Obtained from Computer Simulations

2012 ◽  
Vol 733 ◽  
pp. 183-189 ◽  
Author(s):  
Dušan Račko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Volume ◽  
Computer Simulations ◽  
Relative Intensity ◽  
Complex Behavior ◽  
Volume Analysis ◽  
Dynamics Simulations ◽  
Relationship Of ◽  
The Relationship

In this contribution a generalized picture of the cavity number behavior is obtained by means of molecular dynamics simulations and consequent free volume analysis. The cavity number obtained for free volume cavities defined by different probe radii shows a complex behavior with the temperature. The number of cavities determined by small probes drops with the temperature. The number of cavities determined by large probes increases. This complex behavior of the cavity number can be discussed with the distinct behavior of the relative intensity, as observed in the experiment, and a support for the most basic of assumptions, that the cavity number relates to the relative intensity, is given.

Interaction of fullerene chains and a lipid membrane via computer simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (57) ◽  
pp. 30215-30220 ◽  
Author(s):  
Wen-de Tian ◽  
Kang Chen ◽  
Yu-qiang Ma
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Membrane Structure ◽  
Lipid Membrane ◽  
Coarse Grained ◽  
Structure Dynamics ◽  
Dynamics Simulations ◽  
Fullerene Polymers ◽  
Coarse Grained Molecular Dynamics

Coarse-grained molecular dynamics simulations were employed to study the fullerene polymers with various functionalization degrees interacting with the DPPC membrane. Structure, dynamics, and thermodynamics of systems were analyzed.

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 Dimensional reduction of duplex DNA under confinement to nanofluidic slits

Soft Matter ◽  
2015 ◽  
Vol 11 (42) ◽  
pp. 8273-8284 ◽  
Author(s):  
Fernando Vargas-Lara ◽  
Samuel M. Stavis ◽  
Elizabeth A. Strychalski ◽  
Brian J. Nablo ◽  
Jon Geist ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dimensional Reduction ◽  
Excluded Volume ◽  
Experimental Measurements ◽  
Duplex Dna ◽  
Dynamics Simulations

We compare molecular dynamics simulations and experimental measurements of duplex DNA under confinement to nanofluidic slits. Our analysis indicates that dimensional reduction strongly amplifies the excluded volume interaction.

Sign in / Sign up

Export Citation Format

Share Document