1 December 1990 Simulations of glass surfaces structure, water adsorption, and bond rupture
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Abstract
Molecular dynamics simulations of the structure of silica glass surfaces formed in a perfect vacuum as well as in the presence of a water vapor show the type, location, and concentration of specific features formed in the surface. A bond rupture mechanism which causes silanol formation far removed from the original reaction site is observed. The 3-membered ring is proposed as a site for H adsorption in the glass.
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Stephen H. Garofalini, "Simulations of glass surfaces structure, water adsorption, and bond rupture", Proc. SPIE 1324, Modeling of Optical Thin Films II, (1 December 1990); doi: 10.1117/12.22425; https://doi.org/10.1117/12.22425
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