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Multiscale Modeling of Reinforced Epoxy Resins by Carbon Nanotubes and Graphene

Published online by Cambridge University Press:  07 March 2011

Kelvin Suggs ,
Vernecia Person ,
Chantel Nicolas  and
Xiao-Qian Wang
Kelvin Suggs
Affiliation:
Department of Chemistry, Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, U.S.A. Department of Physics, Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, U.S.A.
Vernecia Person
Affiliation:
Department of Chemistry, Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, U.S.A.
Chantel Nicolas
Affiliation:
Department of Chemistry, Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, U.S.A.
Xiao-Qian Wang
Affiliation:
Department of Physics, Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, U.S.A.
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Abstract

Nanocomposites are of increasing interest due to their unique structural, electronic, and thermal properties. Simultaneously, multiscale molecular modeling is becoming more robust. Therefore computational models are able to be examined with increased accuracy, complexity, and dimension. Graphene based molecules are lauded for their conductive properties as well as their architecture-like geometry which may allow bottom up nanoscale fabrication of nanoscopic structures. Furthermore, these macrocycled molecules allow high interactivity with other molecules including highly tensiled polymers that yield other novel supramolecular structures when interacted. These supramolecular structures are being investigated in lieu of a variety of potential applications. Nanocomposites of cured epoxy resin reinforced by single-walled carbon nanotubes exhibit a plethora of interesting behavior at the molecular level. A fundamental issue is how the self-organized dynamic structure of functional molecular systems affects the interactions of the nano-reinforced composites. A combination of force-field based molecular dynamics and local density-functional calculations shows that the stacking between the aromatic macrocycle and the surface of the SWNTs manifests itself via increased interfacial binding. First-principles calculations on the electronic structures further reveal that there exists distinct level hybridization behavior for metallic and semiconducting nanotubes. In addition there is a monatomic increase in binding energy with an increase in the nanotube diameter. The simulation studies suggest that graphene nanoplatelets are potentially the best fillers of epoxy matrices. The implications of these results for understanding dispersion mechanism and future nanocomposite developments are discussed.

Keywords

electrical propertiesnanoscalesimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1312: Symposium HH/II/JJ – Polymer-Based Materials and Composites—Synthesis, Assembly and Applications , 2011 , mrsf10-1312-ii02-07
Copyright
Copyright © Materials Research Society 2011

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