Physics – Condensed Matter – Disordered Systems and Neural Networks
Scientific paper
2005-05-11
Physics
Condensed Matter
Disordered Systems and Neural Networks
12 pages, 6 figures, to be published in J. Phys.: Condens. Matter
Scientific paper
10.1088/0953-8984/17/26/001
A combination of classical molecular dynamics (MD) and ab initio Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the adsorption of water on a free amorphous silica surface. From the classical MD SiO_2 configurations with a free surface are generated which are then used as starting configurations for the CPMD.We study the reaction of a water molecule with a two-membered ring at the temperature T=300K. We show that the result of this reaction is the formation of two silanol groups on the surface. The activation energy of the reaction is estimated and it is shown that the reaction is exothermic.
Binder Kurt
Horbach Juergen
Kob Walter
Mischler Claus
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