An effective potential containing two- and three-body terms for silica-water interactions is proposed, with the oxygen-oxygen interaction treated identically in both water and vitreous silica. The structure of water, H2O dimers, H2O trimers and H4SiO4-H2O as obtained by molecular dynamics simulations are in fair agreement with X-ray diffraction on water and ab initio calculations on molecules. Simulations of monomeric silicic acid sols provide a microscopic description of water producing oligomerization including details of the intermediate activation complexes.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry