Oligomerization in silica sols

B. P. Feuston, Steve Garofalini

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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 languageEnglish
Pages (from-to)5351-5356
Number of pages6
JournalJournal of Physical Chemistry
Volume94
Issue number13
Publication statusPublished - 1990

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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