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Titolo:
Predicting the binding energy for nylon 6,6/clay nanocomposites by molecular modeling
Autore:
Tanaka, G; Goettler, LA;
Indirizzi:
Solutia Inc, Gonzalez, FL 32560 USA Solutia Inc Gonzalez FL USA 32560Solutia Inc, Gonzalez, FL 32560 USA Univ Akron, Dept Polymer Engn, Akron, OH 44325 USA Univ Akron Akron OH USA 44325 ron, Dept Polymer Engn, Akron, OH 44325 USA
Titolo Testata:
POLYMER
fascicolo: 2, volume: 43, anno: 2002,
pagine: 541 - 553
SICI:
0032-3861(200201)43:2<541:PTBEFN>2.0.ZU;2-L
Fonte:
ISI
Lingua:
ENG
Soggetto:
LAYERED SILICATE NANOCOMPOSITES; POLYMER MELT INTERCALATION; NEUTRON-DIFFRACTION; EPSILON-CAPROLACTAM; 6-CLAY HYBRID; MONTMORILLONITE; SIMULATIONS;
Keywords:
binding energy; molecular modeling; nanocomposites;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
27
Recensione:
Indirizzi per estratti:
Indirizzo: Tanaka, G Solutia Inc, POB 97, Gonzalez, FL 32560 USA Solutia Inc POB 97 Gonzalez FL USA 32560 Gonzalez, FL 32560 USA
Citazione:
G. Tanaka e L.A. Goettler, "Predicting the binding energy for nylon 6,6/clay nanocomposites by molecular modeling", POLYMER, 43(2), 2002, pp. 541-553

Abstract

Molecular modeling techniques were applied to predicting binding energies for nanocomposites comprising exfoliated clay layers treated with ammonium salts (usually quaternary) and dispersed in nylon 6,6 resin. For each of 12selected ammonium ions (quats), a molecular dynamics simulation was performed at 600 K for 100-300 ps with a time step of 0.001 ps on a computer model built from 20 repeating units of nylon 6,6 polymer, six quat molecules and a montmorillonite platelet. Several conformations were selected from the equilibrated time region, energy minimization carried out and binding energies calculated between nylon 6,6 and the clay platelet, between nylon 6,6 and the quat, and between the quat and the platelet. It was found that the binding energy between nylon 6,6 and the clay platelet decreases almost linearly with the volume of adsorbed quat. Consequently, pristine clay yields the highest binding strength to the nylon. Clays partially substituted by long quats were found to be equivalent to those fully substituted with short quats. (C) 2001 Elsevier Science Ltd. All rights reserved.

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Documento generato il 07/04/20 alle ore 22:13:52