ONSET OF POLYMERIZATION IN SILICA SOLS

被引：39

作者：

FEUSTON, BP ^{[1
]}

GAROFALINI, SH ^{[1
]}

机构：

[1] RUTGERS STATE UNIV,DEPT CERAM,PISCATAWAY,NJ 08855

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 170卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(90)87126-C

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. © 1990.

引用

页码：264 / 270

页数：7

共 18 条

[1]

[Anonymous], 1979, CHEM SILICA

[2]

CLEMENTI E, 1983, INT J QUANTUM CHEM S, V10, P31

[3] THEORY OF MOLECULAR INTERACTIONS .1. MOLECULAR ORBITAL STUDIES OF WATER POLYMERS USING A MINIMAL SLATER-TYPE BASIS [J].