Abstract
A combination of classical molecular dynamics (MD) and ab initio Car–Parrinellomolecular dynamics (CPMD) simulations is used to investigate the adsorptionof water on a free amorphous silica surface. From the classical MD,SiO2 configurations with a free surface are generated which are then used as starting configurations for theCPMD. We study the reaction of a water molecule with a two-membered ring at the temperatureT = 300 K. We show that the result of this reaction is the formation of two silanol groups on thesurface. The activation energy of the reaction is estimated and it is shown that the reactionis exothermic.
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