Onset of polymerization in silica sols

B. P. Feuston; S. H. Garofalini

doi:10.1016/0009-2614(90)87126-C

Onset of polymerization in silica sols

B. P. Feuston, S. H. Garofalini

Rutgers University

Research output: Contribution to journal › Article › peer-review

30 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 language	English
Pages (from-to)	264-270
Number of pages	7
Journal	Chemical Physics Letters
Volume	170
Issue number	2-3
DOIs	https://doi.org/10.1016/0009-2614(90)87126-C
Publication status	Published - Jul 6 1990

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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AB - 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.

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