*Member, American Ceramic Society.
Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces
Article first published online: 8 JUL 2005
Journal of the American Ceramic Society
Volume 88, Issue 9, pages 2532–2539, September 2005
How to Cite
Du, J. and Cormack, A. N. (2005), Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces. Journal of the American Ceramic Society, 88: 2532–2539. doi: 10.1111/j.1551-2916.2005.00352.x
R. E. Youngman—contributing editor
Supported by NSF Industry-University Center for Glass Research (CGR), Alfred University.
Presented at the ACerS Glass and Optical Materials (GOMD) fall meeting, October 12–15, 2003, Corning, NY.
- Issue published online: 8 JUL 2005
- Article first published online: 8 JUL 2005
- Manuscript No. 10827. Received January 31, 2004; approved January 17, 2005.
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.