Molecular dynamics for optimizing interfacial properties of carbon fiber-reinforced polycarbonate: molecular conformation.

Molecular dynamic simulation along with experiments was used to study polycarbonate (PC) molecular conformation on composite interfacial properties. The interlaminar shear strength (ILSS) variations of composites with carbon fiber roughness were quite different between sized and unsized carbon fibers, which seem to conflict with the theory that rougher surface is harder to wet. By the results of molecular dynamic simulation, it was found that the conformation of PC molecules through solvent intervention could be higher, which is conducive to the formation of π–π stacking conformation between PC and carbon fibers and benefits the interface interaction, resultantly affecting the ILSS more when the carbon fiber surface area was low. When the specific surface area was high enough, the ILSS gets to a saturation value, because the fracture area changes from the interface to the matrix. It is concluded that the effects of sizing on ILSS varied with carbon fiber surface roughness, and the molecular conformation of the matrix affected by sizing or processing must be considered. Therefore, it is important to enhance the physical interactions with carbon fiber for thermoplastic resin matrixes. [ABSTRACT FROM AUTHOR]