Molecular simulations of the polymerization of silicic acid molecules and network formation

Steve Garofalini, G. Martin

Research output: Contribution to journalArticle

89 Citations (Scopus)

Abstract

Polymerization of 216 silicic acid molecules, H4SiO4, has been studied using the molecular dynamics computer simulation technique. Multibody potentials which reproduce bulk and surface structures of silica and silicate glasses, as well as molecular configurations containing Si, O, and H ions, were used in the simulations. Results of the simulations are consistent with experimental data of sol-gel systems. Chains form at the early stages of polymerization, followed by ring formation, consistent with interpretations of NMR data and semiempirical molecular orbital quantum calculations. The activation energy for formation of branching Qn species is 12 kcal/mol, consistent with the experimental data of 12 kcal/mol for gelation. The relative time evolution of the various Qn species is consistent with experimental NMR data.

Original languageEnglish
Pages (from-to)1311-1316
Number of pages6
JournalJournal of Physical Chemistry
Volume98
Issue number4
Publication statusPublished - Jan 1 1994

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Silicic Acid
polymerization
Polymerization
Nuclear magnetic resonance
Silicates
nuclear magnetic resonance
acids
Molecules
Acids
gelation
Molecular orbitals
Gelation
Surface structure
Silicon Dioxide
Sol-gels
Molecular dynamics
molecules
silicates
molecular orbitals
simulation

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Molecular simulations of the polymerization of silicic acid molecules and network formation. / Garofalini, Steve; Martin, G.

In: Journal of Physical Chemistry, Vol. 98, No. 4, 01.01.1994, p. 1311-1316.

Research output: Contribution to journalArticle

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