MOLECULAR DYNAMICS SIMULATION OF INTERACTIONS BETWEEN FUNCTIONALIZED CARBON NANOFIBERS AND POLYMER RESINS

Abstract

The discovery of carbon nanofibers has created a significant opportunity to develop high performance and cost-effective polymeric nanocomposites. However, significant challenges in the development of such nanocomposites lie in the poor dispersion of carbon nanofibers into polymer resins and the weak interfacial bonding between carbon nanofibers and polymer resins. These critical issues have to be addressed by chemical functionalization of carbon nanofibers. Understanding molecular interactions between functionalized carbon nanofibers and polymer resins is a crucial step towards their potential application in nanocomposites. In the present work, the effects of surface functional groups on molecular interactions between carbon nanofibers and polymer resins have been studied by using molecular dynamics simulations. It was found that chemical functionalization of vapor grown carbon nanofibers increased the amount of surface functional groups, which disturbed the original smooth graphitic planes of carbon nanofibers. The functionalization of carbon nanofibers decreased the amount of π-bonds on the surface of nanofibers, which resulted in a weaker inter-nanofiber interaction. The weaker inter-nanofiber interaction could contribute to better dispersion of carbon nanofibers within polymer resins. The simulation results provided fundamental information for the rational functionalization of carbon nanofibers to manipulate their nanoscale behaviors and properties in a predicative manner.