Several routes to the glassy states in the one component soft core system: Revisited by molecular dynamics

2011 ◽  
Vol 134 (8) ◽  
pp. 084505 ◽  
Author(s):  
Junko Habasaki ◽  
Akira Ueda
Keyword(s):  
Molecular Dynamics ◽  
Soft Core ◽  
Core System ◽  
The One

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

scholarly journals Compressing molecular dynamics trajectories: Breaking the one-bit-per-sample barrier

2016 ◽  
Vol 37 (20) ◽  
pp. 1897-1906 ◽  
Author(s):  
Jan Huwald ◽  
Stephan Richter ◽  
Bashar Ibrahim ◽  
Peter Dittrich
Keyword(s):  
Molecular Dynamics ◽  
The One

THE INFLUENCE OF THE SURFACE ORIENTATION ON THE MORPHOLOGY DURING HOMOEPITAXIAL GROWTH OF NICKEL BY MOLECULAR DYNAMICS SIMULATION

2017 ◽  
Vol 24 (02) ◽  
pp. 1750019 ◽  
Author(s):  
A. HASSANI ◽  
A. MAKAN ◽  
K. SBIAAI ◽  
A. TABYAOUI ◽  
A. HASNAOUI
Keyword(s):  
Molecular Dynamics ◽  
Surface Roughness ◽  
Film Growth ◽  
Deposition Process ◽  
Dynamics Simulation ◽  
Appearance Time ◽  
Homoepitaxial Growth ◽  
Embedded Atom ◽  
Upper Level ◽  
The One

Homoepitaxial growth film for (001), (110) and (111) Ni substrates is investigated by means of molecular dynamics (MD) simulation. Embedded atom method (EAM) is considered to represent the interaction potential between nickel atoms. The simulation is performed at 300[Formula: see text]K using an incident energy of 0.06[Formula: see text]eV. In this study, the deposition process is performed periodically and the period, [Formula: see text], is relative to a perfect layer filling. The coverage rate of the actual expected level, [Formula: see text], can be considered a determinant for thin-film growth of nickel. The [Formula: see text] level is the most filled level during the deposition on (001) substrate, while it is the less filled one in the case of (111) substrate. Moreover, the upper level is the one which is responsible for the surface roughness and the appearance time of an upper layer may also be a factor influencing the surface roughness. The deposition on (111) substrate induces the most rigorous surface with a rapid appearance time of the upper layers. The [Formula: see text] layers are almost completely filled for all substrates. The [Formula: see text] and lower layers are completely filled for (001) and (110) substrates while for (111) substrate the completely filled layers are [Formula: see text] and lower ones.

Simulations of krypton matrix effects on the electronic spectrum of Na2

1994 ◽  
Vol 72 (11-12) ◽  
pp. 909-912 ◽  
Author(s):  
A. V. Nemukhin ◽  
B. L. Grigorenko ◽  
G. B. Sergeev
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Matrix Effects ◽  
Opposite Sign ◽  
Functional Theory ◽  
Spectral Shifts ◽  
The One ◽  
Dynamics Simulations

A model for calculation of spectral shifts in small molecules due to matrix environments is developed. The approach is based on the one-electron approximation and combines methods of ab initio quantum chemistry, density functional theory, and molecular dynamics simulations. Applications to Na2Kr62 heteroclusters demonstrate that the model is capable of reproducing spectral shifts of opposite sign for the experimentally studied A–X and B–X transitions in Na2 trapped inside the Kr matrix.

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