| | |
| | |
Stat |
Members: 3643 Articles: 2'488'730 Articles rated: 2609
29 March 2024 |
|
| | | |
|
Article overview
| |
|
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 | Affiliation: | Univ, Mainz), Juergen Horbach (Univ. Mainz), Walter Kob (Univ. Montpellier), and Kurt Binder (Univ. Mainz | Abstract: | 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. | Source: | arXiv, cond-mat/0505272 | Services: | Forum | Review | PDF | Favorites |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser claudebot
|
| |
|
|
|
| News, job offers and information for researchers and scientists:
| |