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Titolo:
Molecular dynamics simulation of cis-1,4-polybutadiene. 1. Comparison withexperimental data for static and dynamic properties
Autore:
Okada, O; Furuya, H;
Indirizzi:
Tokyo Inst Technol, Dept Organ & Polymer Mat, Meguro Ku, Tokyo 1528552, Japan Tokyo Inst Technol Tokyo Japan 1528552 , Meguro Ku, Tokyo 1528552, Japan
Titolo Testata:
POLYMER
fascicolo: 3, volume: 43, anno: 2002,
pagine: 971 - 976
SICI:
0032-3861(200202)43:3<971:MDSOC1>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
ELASTIC NEUTRON-SCATTERING; LOW-ENERGY EXCITATIONS; BULK AMORPHOUS POLYMERS; GLASS-FORMING POLYMERS; SHORT-TIME DYNAMICS; LOCAL CHAIN MOTION; ATACTIC POLYSTYRENE; ALPHA-RELAXATION; TRANSITION; LIQUID;
Keywords:
cis-1,4-polybutadiene; molecular dynamics; dynamic structure factor;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
48
Recensione:
Indirizzi per estratti:
Indirizzo: Furuya, H Tokyo Inst Technol, Dept Organ & Polymer Mat, Meguro Ku, 2-12-1 Okayama, Tokyo 1528552, Japan Tokyo Inst Technol 2-12-1 Okayama Tokyo Japan 1528552 52, Japan
Citazione:
O. Okada e H. Furuya, "Molecular dynamics simulation of cis-1,4-polybutadiene. 1. Comparison withexperimental data for static and dynamic properties", POLYMER, 43(3), 2002, pp. 971-976

Abstract

Molecular dynamics (MD) calculations of cis-1,4-polybutadiene in bulk amorphous phase were performed under constant pressure and constant temperatureconditions. The static and dynamic properties were evaluated from the results of MD calculations. The obtained density and coefficient of thermal expansion are in good agreement with experimental data. The feature of the calculated static structure factor is similar to the observed one. Molecular motion is examined with mean square displacements and intermediate scattering functions. An onset of a new motion, which Corresponds to so-called fast process, was clearly observed in the temperature dependence of the mean square displacement above 100 K. The dynamic structure factors obtained by theFourier transformation of the intermediate scattering functions are compared with those obtained from quasielastic neutron scattering measurements. The peaks corresponding to the elastic scattering and the low energy excitation at around 2 meV are reproduced in the dynamic structure factors. The excessive intensity observed in the dynamic structure factor, which corresponds to the fast process, is also reproduced above 140 K in our simulation. (C) 2001 Elsevier Science Ltd. All rights reserved.

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Documento generato il 25/01/20 alle ore 15:35:57