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.

Chemical functionalization for improving dispersion and interfacial bonding of halloysite nanotubes in epoxy nanocomposites

“…[2][3][4][5] Epoxy resins have been widely used in the fields of coating, adhesives, and electronics because of their high adhesive strength, mechanical properties, dimensional stability, and chemical resistance. 6,7 However, epoxy resins are relatively brittle and often display low fracture toughness (K IC ), which has hindered some of their applications. [8][9][10] Toughening modification of epoxy resins has been intensively studied in the past few decades.…”

Mechanical Property Evaluation of Buckypaper/Epoxy Composites Using Molecular Dynamics Simulations Fully Implemented on Graphical Processing Units

“…15 Their calculation indicated that the resin EPON-862 with curing agents could adopt helically wrapped conformations around SWCNTs. They also showed that the number of aromatic rings in the curing agent influences the overall stability of the nano-reinforced composite.…”

Effect of functionalization of multi-walled carbon nanotube on mechanical and viscoelastic properties of polysulfide-modified epoxy nanocomposites

“…Epoxy resin is one of the most important thermosetting resins used in various application fields due to their attractive properties such as high modulus, low curing shrinkage, good chemical resistance, and high adhesion. [1][2][3] However, the high cross-linking density of cured epoxy resins leads to a highly undesirable property, that is, they are notoriously brittle, which causes poor tolerance to impact and thus hinders their practical applications for high-performance composites. To overcome this problem, researchers have been devoted to develop various methods to toughen epoxy compounds.…”