The effects of the water content, acidity, temperature and alcohol content on the acidic sol-gel polymerization of tetraethoxysilane (TEOS) with Monte Carlo simulation

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The effects of the water/TEOS ratio, pH, temperature and alcohol/TEOS ratio on the degree of polymerization and gelation time in the acid-catalyzed sol-gel polymerization of TEOS have been studied systematically with Monte Carlo simulation. Although linear polymerization by bimolecular reaction was assumed, the reversibility of hydrolysis and condensation, the substitution effect and the effect of molecular separation were considered. The enhanced gelation with water/TEOS ratio resulted from increased water-producing condensation between fully hydrolyzed chain polymers, When pH varies, the fastest gelation occurs when the ratio of condensation to hydrolysis rate moves toward 1 as successive condensation after hydrolysis becomes possible. The accelerating effect of temperature enhances diffusion and increases the rate ratio of condensation to hydrolysis. Alcohol retards gelation due to its dilution effect, The qualitative results obtained in this model explain the experimental behaviors of sol-gel polymerization of TEOS, especially the change in the degree of polymerization, and gelation time with the experimental variables.
Publisher
GORDON BREACH PUBLISHING
Issue Date
2001
Language
English
Article Type
Article
Keywords

SILICON ALKOXIDES; HYDROLYTIC POLYCONDENSATION; SI(OC2H5)4; GELATION; KINETICS

Citation

MOLECULAR SIMULATION, v.27, no.1, pp.1 - 16

ISSN
0892-7022
URI
http://hdl.handle.net/10203/78891
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