Amorphous silica from the Rigid Unit Mode approach

2000 ◽  
Vol 64 (3) ◽  
pp. 377-388 ◽  
Author(s):  
M. T. Dove ◽  
K. D. Hammonds ◽  
M. J. Harris ◽  
V. Heine ◽  
D. A. Keen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Of States ◽  
Amorphous Silica ◽  
Energy Cost ◽  
Silica Glass ◽  
Crystalline Phases ◽  
Dynamics Simulations

AbstractWe apply the Rigid Unit Mode model, which was initially developed for crystalline silicates, to the study of the flexibility of silica glass. Using a density-of-states approach we show that silica glass has the same flexibility against infinitesimal displacements of crystalline phases. Molecular dynamics simulations also show that parts of the silica structure are able to undergo large spontaneous changes through reorientations of the SiO4 tetrahedra with no energy cost.

Molecular dynamics simulations of atomic-level brittle fracture mechanisms in amorphous silica

2007 ◽  
Vol 42 (12) ◽  
pp. 4159-4169 ◽  
Author(s):  
Krishna Muralidharan ◽  
Ki-Dong Oh ◽  
P. A. Deymier ◽  
K. Runge ◽  
J. H. Simmons
Keyword(s):  
Molecular Dynamics ◽  
Brittle Fracture ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Atomic Level ◽  
Fracture Mechanisms ◽  
Dynamics Simulations

Molecular Dynamics Study of Diffusion Behavior in Amorphous Silica with Hydroxyl Group

2008 ◽  
Vol 368-372 ◽  
pp. 1677-1679
Author(s):  
Fan Wei Zhang ◽  
Qui Ang Zhu ◽  
Yuan Fa Ding ◽  
Yue Zhang ◽  
Da Hai Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Hydroxyl Group ◽  
Theoretical Interpretation ◽  
Hydroxyl Groups ◽  
Diffusion Behavior ◽  
Self Diffusion ◽  
Initial Charge ◽  
Dynamics Simulations

Molecular dynamics simulations are performed to research the diffusion behavior of amorphous silica with hydroxyl group. Muliken analysis is employed for the determination of initial charge status of simulated systems with various hydroxyl contents. Modified BKS potentials for the interactions between introduced hydroxyl groups and other atoms, are adopted in the present molecular dynamics simulations. Short-range atomic arrangement and self diffusion coefficients of hydroxyl-doped amorphous silica systems are calculated and hereafter compared with those of pure amorphous silica. The calculation results suggest that the doped hydroxyl groups play an important role for the mobility of atoms within the system, which can be employed to the theoretical interpretation of the oxidation process of the ceramics such as silicon nitride.

Studies of the Elastic Properties of Amorphous Silica by Molecular Dynamics Simulations

2008 ◽  
Author(s):  
Heikki Ristolainen ◽  
Antti Kuronen ◽  
Kai Nordlund ◽  
Roman Nowak ◽  
Masaki Fujikane
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Elastic Properties ◽  
Amorphous Silica ◽  
Dynamics Simulations

scholarly journals Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes

2018 ◽  
Vol 20 (44) ◽  
pp. 27838-27848 ◽  
Author(s):  
Christopher D. Daub ◽  
Natalie M. Cann ◽  
D. Bratko ◽  
Alenka Luzar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Aqueous Electrolyte ◽  
Nonequilibrium Molecular Dynamics ◽  
Molecular Models ◽  
Electrokinetic Flow ◽  
Silica Nanotubes ◽  
Dynamics Simulations ◽  
Pressure Driven Flow

We study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models.

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