Onset of polymerization in silica sols

B. P. Feuston, Steve Garofalini

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

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
Volume170
Issue number2-3
DOIs
Publication statusPublished - Jul 6 1990

Fingerprint

Polymethyl Methacrylate
Silicon Dioxide
polymerization
Polymerization
silicon dioxide
Water
water
Silicic Acid
Oxygen
Oligomerization
oxygen
Fused silica
trimers
Dimers
Molecular dynamics
simulation
Chemical activation
dimers
interactions
activation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Onset of polymerization in silica sols. / Feuston, B. P.; Garofalini, Steve.

In: Chemical Physics Letters, Vol. 170, No. 2-3, 06.07.1990, p. 264-270.

Research output: Contribution to journalArticle

Feuston, B. P. ; Garofalini, Steve. / Onset of polymerization in silica sols. In: Chemical Physics Letters. 1990 ; Vol. 170, No. 2-3. pp. 264-270.
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