Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites
Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites
Dokument öffnen (731.4KB)Datum der Veröffentlichung
06.2005Verlag / herausgebende Einrichtung
Institut für Numerische Simulation (INS)Verlagsort
BonnMetadaten
Zur Langanzeige
Zitierbarer Link (Handle URI) 
https://hdl.handle.net/20.500.11811/11975
Inhalt
In this article we compare the Young modulus of polyethylene carbon nanotube composites with chemical cross-links between the nanotube and the polyethylene matrix to the modulus of a composite with weak non-bonded matrix-nanotube interactions only. To this end, we employ molecular dynamics simulations using the Parrinello-Rahman approach, where all systems are modeled with a reactive many-body bond order potential due to Brenner. To analyze the effect of chemical cross-links on the Young modulus, we study systems where different amounts of carbon atoms of a capped (10,10) carbon nanotube have been cross-linked to a surrounding polyethylene matrix. Our results show that the Young modulus and thus the reinforcement of a composite material increases with the amount of cross-links.
Klassifikation (DDC)
510 Mathematik 518 Numerische AnalysisErstpublikation
https://ins.uni-bonn.de/publication/preprintsReihe, Nummer
INS Preprints ; 0503Griebel, Michael; Hamaekers, Jan; Wildenhues, Ralf: Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites. In: INS Preprints, 0503.
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11975
Online-Ausgabe in bonndoc: https://hdl.handle.net/20.500.11811/11975
@unpublished{handle:20.500.11811/11975,
author = {{Michael Griebel} and {Jan Hamaekers} and {Ralf Wildenhues}},
title = {Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites},
publisher = {Institut für Numerische Simulation (INS)},
year = 2005,
month = jun,
INS Preprints},
volume = 0503,
note = {In this article we compare the Young modulus of polyethylene carbon nanotube composites with chemical cross-links between the nanotube and the polyethylene matrix to the modulus of a composite with weak non-bonded matrix-nanotube interactions only. To this end, we employ molecular dynamics simulations using the Parrinello-Rahman approach, where all systems are modeled with a reactive many-body bond order potential due to Brenner. To analyze the effect of chemical cross-links on the Young modulus, we study systems where different amounts of carbon atoms of a capped (10,10) carbon nanotube have been cross-linked to a surrounding polyethylene matrix. Our results show that the Young modulus and thus the reinforcement of a composite material increases with the amount of cross-links.},
url = {https://hdl.handle.net/20.500.11811/11975}
}
author = {{Michael Griebel} and {Jan Hamaekers} and {Ralf Wildenhues}},
title = {Molecular dynamics simulations of the influence of chemical cross-links on the elastic moduli of polymer-carbon nanotube composites},
publisher = {Institut für Numerische Simulation (INS)},
year = 2005,
month = jun,
INS Preprints},
volume = 0503,
note = {In this article we compare the Young modulus of polyethylene carbon nanotube composites with chemical cross-links between the nanotube and the polyethylene matrix to the modulus of a composite with weak non-bonded matrix-nanotube interactions only. To this end, we employ molecular dynamics simulations using the Parrinello-Rahman approach, where all systems are modeled with a reactive many-body bond order potential due to Brenner. To analyze the effect of chemical cross-links on the Young modulus, we study systems where different amounts of carbon atoms of a capped (10,10) carbon nanotube have been cross-linked to a surrounding polyethylene matrix. Our results show that the Young modulus and thus the reinforcement of a composite material increases with the amount of cross-links.},
url = {https://hdl.handle.net/20.500.11811/11975}
}
Die folgenden Nutzungsbestimmungen sind mit dieser Ressource verbunden:
