Thermodynamics, self-diffusion, and structure of liquid NaAlSi3O8to 30 GPa by classical molecular dynamics simulations

2016 ◽  
Vol 101 (9) ◽  
pp. 2029-2040 ◽  
Author(s):  
Ryan T. Neilson ◽  
Frank J. Spera ◽  
Mark S. Ghiorso
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Diffusion ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Structure Of Liquid

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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