collaborators

1 paper

cond-mat.dis-nn2004

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…