title: Reactions of water molecules in silica-based network glasses.
abstract: Given that H(2)O dissolves minimally in quartz, the mechanism for the ubiquitous dissolution of H(2)O in silica glasses has been a long-standing puzzle. We report first-principles calculations in prototype silica glass networks and identify the ring topologies that allow the exothermic dissolution of H(2)O as geminate Si-O-H groups. The topological constraints of these reactions explain both the observed saturation of Si-O-H concentrations and the observed increase in the average Si-Si distance. In addition, calculations of H(2)O and Si-O-H dissociation account for the observed response to radiation by wet thermally grown SiO(2).
authors: Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
authors: I G
authors: IG
authors: Batyrev
authors: B
authors: B
authors: Tuttle
authors: D M
authors: DM
authors: Fleetwood
authors: R D
authors: RD
authors: Schrimpf
authors: L
authors: L
authors: Tsetseris
authors: S T
authors: ST
authors: Pantelides