The intricate details governing the carbon fiber/epoxy interfacial characteristics at the molecular level have yet to be comprehensively unraveled. One of the reasons is that the effects of carbon fiber (CF) surface structures are oversimplified, leading to misconceptions regarding adhesion mechanisms. To advance knowledge of structure-property relationships, we employed molecular dynamics simulations to provide insights into the complexity of the CF surface and CF/epoxy interphase. A series of turbostratic surface models with different protrusion heights were built via crosslinking basic structural units inside hexagonal prism virtual energy walls to better model the physical and chemical features of a CF surface. Epoxy precursor and curing agent molecules were added and crosslinked to generate the CF/epoxy interphase models before loading the systems in tension and shear. It was found that the spatial variation of composition determines the longitudinal and transversal moduli distribution in the interphase. Moreover, higher protrusion increases the tensile strength and toughness in the transverse direction by transferring part of the tensile loading into the shear component. The mechanical interlocking between the polymer and the CF surface with microvoids and protrusions enhances both the interfacial shear strength and the effectiveness of load transmission.
Read full abstract