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, H2O dimers, H2O trimers, and the H4SiO4-H2O 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.
Original language | English |
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Pages (from-to) | 5351-5356 |
Number of pages | 6 |
Journal | Journal of physical chemistry |
Volume | 94 |
Issue number | 13 |
DOIs | |
Publication status | Published - Jan 1 1990 |
ASJC Scopus subject areas
- Engineering(all)
- Physical and Theoretical Chemistry