Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study

Siavash Rajabpour, Qian Mao, Zan Gao, Mahdi Khajeh Talkhoncheh, Jiadeng Zhu, Yosyp Schwab, Malgorzata Kowalik, Xiaodong Li, Adri C.T. van Duin

Research output: Contribution to journalArticlepeer-review

Abstract

Graphene inclusion in a polymer matrix is a promising route to significantly enhance the mechanical properties of low-grade carbon fibers (CFs). Using ReaxFF molecular dynamics simulation, the atomistic mechanism leading to this enhancement is investigated. We demonstrate that the graphene edges along with the nitrogen and oxygen functional groups play a catalytic role and act as seeds to expedite alignment of the all-carbon rings, which are starting sites for the growth of graphitic structures. To examine the role of this proposed mechanism that enhances the graphitic structure of PAN/graphene CFs, we discuss the experimental results wherein the PAN/graphene CFs carbonized at 1250 °C demonstrate 91% (from 632 to 1207 MPa) increase in strength and 101% (from 88 to 177 GPa) enhancement in Young's modulus compared to PAN-based CFs carbonized at 1500 °C. These enhanced mechanical properties of low-grade carbon fibers achieved via graphene inclusion at decreased carbonization temperature provide a means to realize both energy savings and cost reduction.

Original languageEnglish (US)
Pages (from-to)345-356
Number of pages12
JournalCarbon
Volume174
DOIs
StatePublished - Apr 15 2021

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

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