A structural analysis of the vitreous silica surface via a molecular dynamics computer simulation

1987 ◽  
Vol 86 (5) ◽  
pp. 2997-3002 ◽  
Author(s):  
S. M. Levine ◽  
S. H. Garofalini
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Structural Analysis ◽  
Silica Surface ◽  
Vitreous Silica

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.

On the computer simulation of a hydrophobic vitreous silica surface

1999 ◽  
Vol 111 (21) ◽  
pp. 9803-9812 ◽  
Author(s):  
V. A. Bakaev ◽  
W. A. Steele
Keyword(s):  
Computer Simulation ◽  
Silica Surface ◽  
Vitreous Silica

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

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