Polyacrylonitrile/Graphene Nanocomposite: Towards the Next Generation of Carbon Fibers

Carbon Fibers (CFs) are the key solution for the future lightweight vehicle with enhanced fuel efficiency and reduced emissions owing to their ultrahigh strength to weight ratio. However, the high cost of the current dominant PAN-based CFs hinders their application. The use of low-cost alternative precursors may overcome this issue. Unfortunately, low-cost CFs derived from cheaper single component precursors suffer from poor mechanical properties. Developing composite CFs by adding nanoadditives is very promising for low-cost CFs. Therefore, a fundamental understanding of carbonization condition impacts and polymer/additives conversion mechanisms during whole CF production are essential to develop low-cost CFs. In this work, we have demonstrated how the carbonization temperature affects the PAN/graphene CFs properties by performing a series of ReaxFF based molecular dynamics simulations. We found that graphene edges along with the nitrogen and oxygen functional groups have a catalytic role and act as seeds for the graphitic structure growth. Our MD simulations unveil that the addition of the graphene to PAN precursor modifies all-carbon membered rings in CFs and enhances the alignments of 6-member carbon rings in carbonization which leads to superior mechanical properties compare to PAN-based CFs. These ReaxFF simulation results are validates by experimental structural and mechanical characterizations. Interestingly, mechanical characterizations indicate that PAN/graphene CFs carbonized at 1250 C demonstrate 90.9% increase in strength and 101.9% enhancement in Young's modulus compare to the PAN-based CFs carbonized at 1500 C. The superior mechanical properties of PAN/graphene CFs at lower carbonization temperatures offers a path to both energy savings and cost reduction by decreasing the carbonization temperature and could provide key insights for the development of low-cost CFs.