Molecular dynamics computer simulation of thin alkali halide films possessing crystal–vacuum (110) interfaces

1979 ◽  
Vol 75 (0) ◽  
pp. 1484-1494 ◽  
Author(s):  
David M. Heyes ◽  
Michael Barber ◽  
Julian H. R. Clarke
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Alkali Halide ◽  
Halide Films

V‐Centers in Evaporated Alkali Halide Films

1956 ◽  
Vol 24 (1) ◽  
pp. 161-161 ◽  
Author(s):  
K. J. Teegarden
Keyword(s):  
Alkali Halide ◽  
Halide Films

Computer Simulation Studies of Fracture in Vitreous Silica

2002 ◽  
Vol 731 ◽  
Author(s):  
Romulo Ochoa ◽  
Michael Arief ◽  
Joseph H. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Computer Simulations ◽  
Silica Glass ◽  
Vitreous Silica ◽  
Uniaxial Strain ◽  
Force Function ◽  
Simulation Studies ◽  
Previous Fracture ◽  
Computer Simulation Studies

AbstractWe conduct molecular dynamics computer simulations of fracture in silica glass using the van Beest, Kramer, and van Santen model. Stress is applied by uniaxial strain at different pulling rates. Comparisons with previous fracture simulations of silica that used the Soules force function are presented. We find that in both models stress is relieved by rotation of the (SiO4)-2 tetrahedrons, increasing Si-O-Si bonding angles, and only small changes in the tetrahedron dimensions and O-Si-O angles.

scholarly journals Investigation of the effect of Hydroxychloroquine, Remdesivir, Oseltamivir and some home remedies in the light of Molecular Dynamics Simulation

2020 ◽  
Author(s):  
Keka Talukdar
Keyword(s):  
Molecular Dynamics ◽  
Clinical Trial ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Human Cell ◽  
Physical Modeling ◽  
Chemical Species ◽  
Dynamics Simulation ◽  
Spike Protein ◽  
Simulation Based

Modeling and simulation is another way of finding the interaction between different drugs and chemical species with human cell. Preliminary studies before clinical trial involve computer simulation based on the physical modeling so that clinical trial can be made easier. In many aspects of drug developing, simulation is an essential tool. Here molecular dynamics simulation is performed for the interaction of the spike protein of Covid-19 virus and some of the recently used drugs. Also, the effect of caffeine, theanine, nicotine etc on the virus is found by simulation

Computer Simulation of Creation and Motion of Edge Dislocations in Face Centered Crystals

1994 ◽  
Vol 356 ◽  
Author(s):  
N. Tajima ◽  
T. Nozaki ◽  
T. Hirade ◽  
Y. Kogure ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Edge Dislocation ◽  
Embedded Atom ◽  
Small Crystals ◽  
Face Centered ◽  
Edge Dislocations

AbstractComplete and dissociated edge dislocations were created near the center of the surface (101) of aluminum small crystals whose surfaces are (111), (111), (101), (101). (121) and (121). Molecular dynamics with N-body embedded atom potentials were used. Higher stress is needed to create a complete edge dislocation than to create a dissociated dislocation.

Effective Atomic Displacements in α-Zirconium under Neutron Irradiation

2014 ◽  
Vol 1042 ◽  
pp. 52-57 ◽  
Author(s):  
Viacheslav Svetukhin ◽  
Mikhail Tikhonchev
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Neutron Irradiation ◽  
Cross Sections ◽  
Initial Temperature ◽  
Molecular Dynamics Method ◽  
Neutron Spectra ◽  
Atomic Displacements ◽  
Neutron Cross Sections ◽  
Dynamics Method

A computer simulation of atomic displacements cascades in α-zirconium is performed by molecular dynamics method. The dependence of the fraction of surviving defects on the PKA energy (in the range from 0.1 to 20 keV) is revealed for the initial temperature of the material of 0 and 600 K. Group neutron cross sections of the effective displacement under neutron irradiation are prepared. The effective dpa rates for zirconium in neutron spectra of different reactors are evaluated. These values are about four times lower than the corresponding values of conventional dpa rates for neutron energies from 0.5 MeV and higher.

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