Abstract
An empirical potential containing two- and three-body terms for silica-water interactions is proposed, with the oxygen-oxygen interaction treated identically in both the water and vitreous silica subsystems. The structures of water, H{sub 2}O dimers, H{sub 2}O trimers, and the H{sub 4}SiO{sub 4}-H{sub 2}O complex obtained by molecular dynamics simulations are in reasonable agreement with X-ray diffraction of water and ab initio calculations of molecules. Simulations of monomeric silicic acid sols provide a microscopic description of water producing oligomerization. The intermediate activation complexes are found to involve ionized monomers and pentacoordinate silicon.
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