6533b7ddfe1ef96bd127401e
RESEARCH PRODUCT
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study
Claus MischlerKurt BinderWalter KobJuergen Horbachsubject
Exothermic reactionCar–Parrinello molecular dynamicsMaterials scienceAb initioFOS: Physical sciences02 engineering and technologyActivation energy010402 general chemistryRing (chemistry)01 natural scienceschemistry.chemical_compoundMolecular dynamicsAdsorptionGeneral Materials ScienceCondensed Matter - Materials ScienceMaterials Science (cond-mat.mtrl-sci)Disordered Systems and Neural Networks (cond-mat.dis-nn)Condensed Matter - Disordered Systems and Neural Networks021001 nanoscience & nanotechnologyCondensed Matter Physics0104 chemical sciencesSilanolchemistry[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Physical chemistry0210 nano-technologydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-01-01 |