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29 March 2024
 
  » arxiv » cond-mat/0505272

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Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study
Claus Mischler ; Juergen Horbach ; Walter Kob ; Kurt Binder ;
Date 11 May 2005
Subject Disordered Systems and Neural Networks; Materials Science | cond-mat.dis-nn cond-mat.mtrl-sci
AffiliationUniv, Mainz), Juergen Horbach (Univ. Mainz), Walter Kob (Univ. Montpellier), and Kurt Binder (Univ. Mainz
AbstractA 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.
Source arXiv, cond-mat/0505272
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