Skip to main content

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces

Buy Article:

$43.00 plus tax (Refund Policy)

The surface structure of silica glasses has been simulated using molecular dynamics. The surface hydroxyl concentration was estimated to be 4.5/nm2, based on surface defect statistics. Hydroxyl-silica potentials were developed and used to study the hydroxylation of silica surface. It is found that the energy of chemisorption of water declines in the sequence: three coordinated silicon (Si3) and non-bridging oxygen (NBO) on separate sites, Si3 and NBO on combined sites, two- and three-membered rings. Partial hydroxylation of the most reactive sites, which leads to an OH coverage of 2.5/nm2, was studied. Structural relaxation after hydroxylation was observed.
No References
No Citations
No Supplementary Data
No Article Media
No Metrics

Document Type: Research Article

Affiliations: Center for Glass Research, New York State College of Ceramics, Alfred University, Alfred, New York 14802

Publication date: 01 September 2005

  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more