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

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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.
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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

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