Multiscale Modeling of Reinforced Epoxy Resins by Carbon Nanotubes and Graphene
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ing of Reinforced Epoxy Resins by Carbon Nanotubes and Graphene Kelvin Suggs, Vernecia Person, Chantel Nicolas and XiaoQian Wang MRS Proceedings / Volume 1312 / 2011 DOI: 10.1557/opl.2011.263
Link to this article: http://journals.cambridge.org/abstract_S1946427411002636 How to cite this article: Kelvin Suggs, Vernecia Person, Chantel Nicolas and XiaoQian Wang (2011). Multiscale Modeling of Reinforced Epoxy Resins by Carbon Nanotubes and Graphene. MRS Proceedings,1312, mrsf101312ii0207 doi:10.1557/opl.2011.263 Request Permissions : Click here
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Mater. Res. Soc. Symp. Proc. Vol. 1312 © 2011 Materials Research Society DOI: 10.1557/opl.2011.263
Multiscale Modeling of Reinforced Epoxy Resins by Carbon Nanotubes and Graphene
Kelvin Suggs,1,2 Vernecia Person,1 Chantel Nicolas,1 and Xiao-Qian Wang2 1
Department of Chemistry, 2Department of Physics, Center for Functional Nanoscale Materials,
Clark Atlanta University, Atlanta, Georgia 30314, U.S.A.
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. INTRODUCTION Lightweight and high strength composite materials provide an appealing combination that propels composites to new perspective in advanced aerospace vehicles and propulsion sy
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