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 language | English |
|---|---|
| Pages (from-to) | 5351-5356 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry |
| Volume | 94 |
| Issue number | 13 |
| Publication status | Published - 1990 |
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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 journal › Article
}
TY - JOUR
T1 - Oligomerization in silica sols
AU - Feuston, B. P.
AU - Garofalini, Steve
PY - 1990
Y1 - 1990
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000872056&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000872056&partnerID=8YFLogxK
M3 - Article
VL - 94
SP - 5351
EP - 5356
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
SN - 0022-3654
IS - 13
ER -