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Titolo:
Molecular simulation of an amorphous poly(methyl methacrylate)-poly(tetrafluoroethylene) interface
Autore:
Okada, O; Oka, K; Kuwajima, S; Toyoda, S; Tanabe, K;
Indirizzi:
Fuji Xerox Co Ltd, Corp Res Lab, Minamiashigara, Kanagawa 2500111, Japan Fuji Xerox Co Ltd Minamiashigara Kanagawa Japan 2500111 wa 2500111, Japan NanoSimulat Associates, Chiba 2620043, Japan NanoSimulat Associates Chiba Japan 2620043 ociates, Chiba 2620043, Japan Fuji Xerox Co Ltd, Corp Res Lab, Nakai, Kanagawa 2590157, Japan Fuji XeroxCo Ltd Nakai Kanagawa Japan 2590157 i, Kanagawa 2590157, Japan Natl Inst Mat & Chem Res, Tsukuba, Ibaraki 3058565, Japan Natl Inst Mat & Chem Res Tsukuba Ibaraki Japan 3058565 aki 3058565, Japan
Titolo Testata:
COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE
fascicolo: 3-4, volume: 10, anno: 2000,
pagine: 371 - 381
SICI:
1089-3156(2000)10:3-4<371:MSOAAP>2.0.ZU;2-F
Fonte:
ISI
Lingua:
ENG
Soggetto:
MELT STRESS-RELAXATION; DYNAMICS SIMULATIONS; FORCE-FIELD; CONFORMATIONAL TRANSITIONS; POLY(ETHYL ACRYLATE); COMPUTER-SIMULATIONS; NEUTRON REFLECTION; CHAIN MOLECULES; MONTE-CARLO; ALKANES;
Keywords:
polymer interface; molecular dynamics simulation; poly(methyl methacrylate); poly(tetrafluoroethylene);
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
51
Recensione:
Indirizzi per estratti:
Indirizzo: Okada, O Fuji Xerox Co Ltd, Corp Res Lab, 1600 Takematsu, Minamiashigara, Kanagawa 2500111, Japan Fuji Xerox Co Ltd 1600 Takematsu Minamiashigara Kanagawa Japan 2500111
Citazione:
O. Okada et al., "Molecular simulation of an amorphous poly(methyl methacrylate)-poly(tetrafluoroethylene) interface", COMP TH POL, 10(3-4), 2000, pp. 371-381

Abstract

Molecular dynamics calculations of an amorphous interfacial system of poly(methyl methacrylate) (PMMA) and poly(tetrafluoroethylene) (PTFE) containing about 10,000 interaction sites were performed for 15 ns under constant pressure and constant temperature conditions. The time evolutions of the thickness, density and number of atomic pairs in the interfaces suggested that the interfaces reached their equilibrium states with an interfacial thickness of about 2 nm at 500 K. The molecular motion in the interface and bulk was compared using mean square displacement and torsional autocorrelation function. The separation at a PMMA/PTFE interface was mimicked using non-equilibrium molecular dynamics calculations by applying the potential energy tothe MD cell in a direction perpendicular to the interface. Initially, the PTFE layer close to the interface was deformed, and before complete separation, some segments of the PTFE molecules extended from the bulk to the surface of the PMMA layer, which were attached by the intermolecular interaction. The remaining PTFE molecules were entangled in the bulk, which probably prevented the transfer of the PTFE molecules to the surfaces of the PMMA layers. On the other hand, the PMMA layer was only slightly deformed. This separation behavior can be explained by taking into account the intermolecular interaction, the barrier to the conformational changes of the backbones and the entanglement of the PTFE molecules in the bulk. (C) 2000 Elsevier Science Ltd. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 15/08/20 alle ore 20:01:07