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Published in:
2005 | OriginalPaper | Chapter
Ab-Initio Molecular Dynamics Simulations of Hydrous Silicate Systems
Authors : Markus Pöhlmann, Andreas Meyer, Magali Benoit, Walter Kob
Published in: High Performance Computing in Science and Engineering, Munich 2004
Publisher: Springer Berlin Heidelberg
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We use
ab initio
molecular dynamics simulations in order to understand the dissolution and diffusion of water in bulk amorphous silica. These simulations are driven in the liquid state at temperatures where the systems can be brought to equilibrium. In the equilibrated state we are able to investigate hydrogen diffusion mechanisms in the time window present days' molecular dynamics simulations can offer. Quenches of selected configurations to ambient temperatures allow comparisons of the obtained structure with experimental results. In this article we describe the setup of such kind of simulation on the Hitachi SR8000-F1 and give a brief overview of some results that have already been presented in two scientific articles [1, 2].