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First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism
Markus Poehlmann, Magali Benoit, Walter Kob
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% HO.We find that, for temperatures of 3000 K and 3500 K,water is al…
Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study
Patrick Ganster, Magali Benoit, Walter Kob +1
We study a calcium aluminosilicate glass of composition (SiO)-(AlO)-(CaO) by means of molecular-dynamics (MD) simulations, using a potential…
Relaxation dynamics of a linear molecule in a random static medium: A scaling analysis
Angel J. Moreno, Walter Kob
We present extensive molecular dynamics simulations of the motion of a single linear rigid molecule in a two-dimensional random array of fixed obstacles. The diffusion constant for…
Channel Formation and Intermediate Range Order in Sodium Silicate Melts and Glasses
A. Meyer, J. Horbach, W. Kob +2
We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicat…