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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry