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Titolo:
Molecular dynamics simulation of cis-1,4-polybutadiene. 2. Chain motion and origin of the fast process
Autore:
Okada, O; Furuya, H; Kanaya, T;
Indirizzi:
Tokyo Inst Technol, Dept Organ & Polymer Mat, Meguro Ku, Tokyo 1528552, Japan Tokyo Inst Technol Tokyo Japan 1528552 , Meguro Ku, Tokyo 1528552, Japan Kyoto Univ, Chem Res Inst, Kyoto 6110011, Japan Kyoto Univ Kyoto Japan 6110011 Univ, Chem Res Inst, Kyoto 6110011, Japan
Titolo Testata:
POLYMER
fascicolo: 3, volume: 43, anno: 2002,
pagine: 977 - 982
SICI:
0032-3861(200202)43:3<977:MDSOC2>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
SHORT-TIME DYNAMICS; INCOHERENT NEUTRON-SCATTERING; GLASS-TRANSITION; CONFORMATIONAL TRANSITIONS; AMORPHOUS POLYBUTADIENES; LOCAL DYNAMICS; POLYMER LIQUID; RELAXATION; POLYSTYRENE; TG;
Keywords:
molecular dynamics simulation; cis-1,4-polybutadiene; fast process;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
24
Recensione:
Indirizzi per estratti:
Indirizzo: Furuya, H Tokyo Inst Technol, Dept Organ & Polymer Mat, Meguro Ku, 2-12-1 Ookayama, Tokyo 1528552, Japan Tokyo Inst Technol 2-12-1 Ookayama Tokyo Japan 1528552 2, Japan
Citazione:
O. Okada et al., "Molecular dynamics simulation of cis-1,4-polybutadiene. 2. Chain motion and origin of the fast process", POLYMER, 43(3), 2002, pp. 977-982

Abstract

Molecular dynamics (MD) simulations of cis-1,4-polybutadiene in bulk amorphous state were performed to elucidate the origin of a fast relaxation process observed by quasielastic neutron scattering (QENS) measurements. The details of the torsional motion for each dihedral angle were investigated with the torsional auto- and cross-correlation functions for several temperatures in this study. Temperature dependence of the correlation between the torsional autocorrelation and cross-correlation functions is also evaluated. The origin of the fast process of cis-1,4-polybutadiene is found to be mainly the cooperative conformational transitions of two dihedral angles located at both sides of the CH2-CH2 bond when the bond is in the trans conformation. The cooperative conformational transitions exhibit even below the glass transition temperature of cis-1,4-polybutadiene. The cooperative motion appears at about 50 K below the glass transition temperature, corresponding to the Vogel-Fulcher temperature. (C) 2001 Elsevier Science Ltd. All rightsreserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/04/20 alle ore 16:51:59