title: Structural and electronic properties of carbon nanotube-reinforced epoxy resins.
abstract: Nanocomposites of cured epoxy resin reinforced by single-walled carbon nanotubes exhibit a plethora of interesting behaviors at the molecular level. We have employed a combination of force-field-based molecular mechanics and first-principles calculations to study the corresponding binding and charge-transfer behavior. The simulation study of various nanotube species and curing agent configurations provides insight into the optimal structures in lieu of interfacial stability. An analysis of charge distributions of the epoxy functionalized semiconducting and metallic tubes reveals distinct level hybridizations. The implications of these results for understanding dispersion mechanism and future nano reinforced composite developments are discussed.
authors.affiliation: Department of Physics and Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, USA.
authors.forename: Kelvin
authors.initials: K
authors.lastname: Suggs
authors.forename: Xiao-Qian
authors.initials: XQ
authors.lastname: Wang
mesh_terms: D004853:Epoxy Resins / Q000737:chemistry*; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D004853:Epoxy Resins; D037742:Nanotubes, Carbon