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Titolo:
The effects of the water content, acidity, temperature and alcohol contenton the acidic sol-gel polymerization of tetraethoxysilane (TEOS) with Monte Carlo simulation
Autore:
Jang, KW; Choi, SH; Pyun, SI; Jhon, MS;
Indirizzi:
Korea Adv Inst Sci & Technol, Dept Chem, Yusung Gu, Taejon 305701, South Korea Korea Adv Inst Sci & Technol Taejon South Korea 305701 5701, South Korea Dept Mat Sci & Engn, Paldal Gu, Suwon 442395, Kyungki Do, South Korea DeptMat Sci & Engn Suwon Kyungki Do South Korea 442395 i Do, South Korea SDI TA TFT CAE Grp, Paldal Gu, Suwon 442395, Kyungki Do, South Korea SDI TA TFT CAE Grp Suwon Kyungki Do South Korea 442395 ki Do, South Korea
Titolo Testata:
MOLECULAR SIMULATION
fascicolo: 1, volume: 27, anno: 2001,
pagine: 1 - 16
SICI:
0892-7022(2001)27:1<1:TEOTWC>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
SILICON ALKOXIDES; HYDROLYTIC POLYCONDENSATION; SI(OC2H5)4; GELATION; KINETICS;
Keywords:
simulation; Monte Carlo; sol-gel; polymerization; TEOS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
28
Recensione:
Indirizzi per estratti:
Indirizzo: Jhon, MS Korea Adv Inst Sci & Technol, Dept Chem, Yusung Gu, 373-1 Kusungdong, Taejon 305701, South Korea Korea Adv Inst Sci & Technol 373-1 Kusungdong Taejon South Korea 305701
Citazione:
K.W. Jang et al., "The effects of the water content, acidity, temperature and alcohol contenton the acidic sol-gel polymerization of tetraethoxysilane (TEOS) with Monte Carlo simulation", MOL SIMULAT, 27(1), 2001, pp. 1-16

Abstract

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 wasassumed, 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.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 31/03/20 alle ore 15:36:55