Onset of polymerization in silica sols

B. P. Feuston, S. H. Garofalini

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)264-270
Number of pages7
JournalChemical Physics Letters
Issue number2-3
Publication statusPublished - Jul 6 1990

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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