Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Molecular dynamics studies of amorphous poly(tetrafluoroethylene)
Autore:
Okada, O; Oka, K; Kuwajima, S; Tanabe, K;
Indirizzi:
Fuji Xerox Co Ltd, Fdn Res Lab, Kanagawa 25001, Japan Fuji Xerox Co Ltd Kanagawa Japan 25001 dn Res Lab, Kanagawa 25001, Japan Nano Simulat Associates, Hanamigawa Ku, Chiba 262, Japan Nano Simulat Associates Chiba Japan 262 Hanamigawa Ku, Chiba 262, Japan Natl Inst Mat & Chem Res, Tsukuba, Ibaraki 305, Japan Natl Inst Mat & ChemRes Tsukuba Ibaraki Japan 305 ba, Ibaraki 305, Japan
Titolo Testata:
MOLECULAR SIMULATION
fascicolo: 5-6, volume: 21, anno: 1999,
pagine: 325 - 342
SICI:
0892-7022(1999)21:5-6<325:MDSOAP>2.0.ZU;2-S
Fonte:
ISI
Lingua:
ENG
Soggetto:
SIMULATIONS; HYDROCARBONS;
Keywords:
poly(tetrafluoroethylene); amorphous structure; structure factor; molecular dynamics; force held;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
24
Recensione:
Indirizzi per estratti:
Indirizzo: Okada, O Fuji Xerox Co Ltd, Fdn Res Lab, 1600 Takematsu, Kanagawa 25001, Japan Fuji Xerox Co Ltd 1600 Takematsu Kanagawa Japan 25001 001, Japan
Citazione:
O. Okada et al., "Molecular dynamics studies of amorphous poly(tetrafluoroethylene)", MOL SIMULAT, 21(5-6), 1999, pp. 325-342

Abstract

Force field parameters for amorphous poly(tetrafluoroethylene) (PTFE) and perfluoroalkanes for molecular simulations are developed using four perfluoroalkanes (C3F8, n-C4F10, n-C5F12 and n-C6F14) as reference molecules. Molecular dynamics calculations of the amorphous PTFE are performed under constant temperature and constant pressure conditions. Surprisingly, more than 6ns calculations are needed to equilibrate the system. The calculated density and the: structure factor are in good agreement with experiment. The concentration of the trans conformation of the backbone corresponds closely tothat estimated from a Boltzmann distribution. The determined force field parameters are confirmed to reproduce the realistic amorphous structure of PTFE. The molecular motions of the backbones are investigated by tracing thetime evolutions of the dihedral angles and several types of the conformational changes are observed.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 13/07/20 alle ore 19:34:05