Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

Journal Article · 09 December 2019 · Carbon

DOI: https://doi.org/10.1016/j.carbon.2019.12.008 · OSTI ID:1579366

Mao, Qian  ^[1]; Rajabpour, Siavash ^[1]; Kowalik, Malgorzata ^[1]; van Duin, Adri C. T.  ^[1]

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1. The Pennsylvania State Univ., University Park, PA (United States)

Blends of polyacrylonitrile (PAN) and poly(p-phenylene-2,6-benzobisoxazole) (PBO) as precursors may offer an opportunity to reduce the cost of carbon fiber (CF) production. The all-carbon ring formations and volatile gas production during the heating and carbonization for 9 PAN/PBO blend precursors with varying mixing ratios are studied via the ReaxFF reactive molecular dynamics simulations. Evolutions of oxygen-containing (O-containing) and nitrogen-containing (N-containing) groups are detailed, in order to reveal the reaction mechanisms of the O and N-based CF precursors. Particularly, the O-containing groups are identified to be more efficient for initiating the carbonization, whereas N-containing groups are far longer retained in the graphitic materials and play a key role in capturing and converting carbon radical species into the graphitic networks. Additionally, the PAN/PBO blend precursor with a mole ratio of 1:1 is compared with the pre-oxidized PAN, PAN, and PBO. As a result, it is found that the PAN/PBO blends could be a promising alternative for the cost-effective PAN-based CF precursors, since they can decrease the cost of the CF production by means of: (a) eliminating the pre-oxidation process, (b) having considerable all-carbon ring formations within a short period, and (c) having a relatively fast conversion rate, reaching 95% 6-membered carbon ring formation.

• Research Organization: Univ. of Virginia, Charlottesville, VA (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE
• Grant/Contract Number: EE0008195
• OSTI ID: 1579366
• Alternate ID(s): OSTI ID: 1579441
• Journal Information: Carbon, Vol. 159, Issue C; ISSN 0008-6223
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English