Exploring polymer precursors for low-cost high performance carbon fiber: A materials genome approach to finding polyacrylonitrile-co-poly(N-vinyl formamide)

Abstract

Traditional single batch trial-and-error experiment has failed to screen promising copolymer candidates for polyacrylonitrile (PAN)-based carbon fiber at high efficiency. In this work, theoretical computation coupled with high-throughput experiments were employed to accelerate the searching of new potential polyacrylonitrile (PAN) copolymer precursor for low-cost and high-performance carbon fiber. A series of target PAN copolymers involving the pre-screened comonomers were synthesized using a custom-made ten channel polymerizer. With the designed three-step screening, a N-vinyl formamide (NVF) PAN copolymer producing low onset cyclization temperature (155.5 °C), high extent of stabilization (94%) and heat-resistant stabilized products (T5% of 434.5 °C and residual of 78.9% at 700 °C) was discovered. The new P(AN-co-NVF) copolymer has a lower activation energy of 22.21 kcal/mol than traditional P(AN-co-IA) (26.71 kcal/mol) and P(AN-co-AM) (25.98 kcal/mol) copolymer at a wide range of NVF content, accounting for its low-temperature cyclization. This work verified the feasibility of the materials genome approach in the exploration of suitable carbon fiber precursors.