scholarly journals Classical molecular dynamics simulations of amorphous silica surfaces

2001 ◽  
Vol 13 (31) ◽  
pp. 6707-6718 ◽  
Author(s):  
M Rarivomanantsoa ◽  
P Jund ◽  
R Jullien
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Silica Surfaces ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Structure and sum-frequency generation spectra of water on neutral hydroxylated silica surfaces

2021 ◽  
Author(s):  
Konstantin S. Smirnov
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Structural Organization ◽  
Sum Frequency Generation ◽  
Sum Frequency ◽  
Silica Surfaces ◽  
Classical Molecular Dynamics ◽  
Neat Water ◽  
Dynamics Simulations

Structural organization and VSFG spectra of water on crystalline and amorphous neutral silica surfaces were investigated by classical molecular dynamics simulations. The liquid phase was represented with a neat water...

Structural stability and polarisation of ionic liquid films on silica surfaces

2015 ◽  
Vol 17 (27) ◽  
pp. 17661-17669 ◽  
Author(s):  
Filippo Federici Canova ◽  
Masashi Mizukami ◽  
Takako Imamura ◽  
Kazue Kurihara ◽  
Alexander L. Shluger
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Structural Stability ◽  
Amorphous Silica ◽  
Liquid Films ◽  
Silica Surfaces ◽  
Dynamics Simulations ◽  
Solid Liquid Interface ◽  
Solid Liquid

Using molecular dynamics simulations, we studied the structure of [BMIM][NTF2] and [BMIM][BF4] liquid films on hydroxylated silica surfaces. The results pointed out that the main features of the solid–liquid interface were present on both crystalline and amorphous silica, and how these determine their electrostatic properties.

On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

2014 ◽  
Vol 16 (39) ◽  
pp. 21135-21143 ◽  
Author(s):  
Richard I. Ainsworth ◽  
Jamieson K. Christie ◽  
Nora H. de Leeuw
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

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