Ab-Initio Molecular Dynamics Simulations of Hydrous Silicate Systems

Markus Pöhlmann (), Andreas Meyer (), Magali Benoit () and Walter Kob ()
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Markus Pöhlmann: Technische Universität München, Physik-Department E13
Andreas Meyer: Technische Universität München, Physik-Department E13
Magali Benoit: Université Montpellier II, Laboratoire des Verres
Walter Kob: Université Montpellier II, Laboratoire des Verres

A chapter in High Performance Computing in Science and Engineering, Munich 2004, 2005, pp 199-209 from Springer

Abstract: Abstract 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].

Keywords: Maximum Entropy Method; Plane Mode; Convergence Study; Imaginary Time; Quantum Monte Carlo (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26657-0_18

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DOI: 10.1007/3-540-26657-7_18

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