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

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.

Bridging oxygen as a site for proton adsorption on the vitreous silica surface

2009 ◽  
Vol 131 (7) ◽  
pp. 074703 ◽  
Author(s):  
Glenn K. Lockwood ◽  
Stephen H. Garofalini
Keyword(s):  
Silica Surface ◽  
Vitreous Silica ◽  
Proton Adsorption ◽  
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