Oligomerization in silica sols

B. P. Feuston, Steve Garofalini

Research output: Contribution to journalArticle

93 Citations (Scopus)

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

Fingerprint

Oligomerization
Polymethyl Methacrylate
Sols
Silicon Dioxide
Silica
silicon dioxide
Water
water
Silicic Acid
Oxygen
oxygen
Silicon
Fused silica
trimers
Dimers
Molecular dynamics
simulation
monomers
Monomers
Chemical activation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Oligomerization in silica sols. / Feuston, B. P.; Garofalini, Steve.

In: Journal of Physical Chemistry, Vol. 94, No. 13, 1990, p. 5351-5356.

Research output: Contribution to journalArticle

Feuston, BP & Garofalini, S 1990, 'Oligomerization in silica sols', Journal of Physical Chemistry, vol. 94, no. 13, pp. 5351-5356.
Feuston, B. P. ; Garofalini, Steve. / Oligomerization in silica sols. In: Journal of Physical Chemistry. 1990 ; Vol. 94, No. 13. pp. 5351-5356.
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