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 | |
| Publication status | Published - Jul 6 1990 |
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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 journal › Article
}
TY - JOUR
T1 - Onset of polymerization in silica sols
AU - Feuston, B. P.
AU - Garofalini, Steve
PY - 1990/7/6
Y1 - 1990/7/6
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=0000514340&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000514340&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(90)87126-C
DO - 10.1016/0009-2614(90)87126-C
M3 - Article
VL - 170
SP - 264
EP - 270
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 2-3
ER -