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 |
|---|---|
| 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
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Feuston, B. P., & Garofalini, S. H. (1990). Oligomerization in silica sols. Journal of physical chemistry, 94(13), 5351-5356. https://doi.org/10.1021/j100376a035