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

Mao, Qian; Rajabpour, Siavash; Kowalik, Malgorzata; van Duin, Adri C. T.

doi:10.1016/j.carbon.2019.12.008

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

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Abstract

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 ringmore » formation.« less

Authors:

^[1]; Rajabpour, Siavash ^[1]; Kowalik, Malgorzata ^[1];

^[1]

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

Publication Date:: Mon Dec 09 00:00:00 EST 2019

Research Org.:: Univ. of Virginia, Charlottesville, VA (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE

OSTI Identifier:: 1579366

Alternate Identifier(s):: OSTI ID: 1579441

Grant/Contract Number:: EE0008195

Resource Type:: Accepted Manuscript

Journal Name:: Carbon

Additional Journal Information:: Journal Volume: 159; Journal Issue: C; Journal ID: ISSN 0008-6223

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 42 ENGINEERING

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                    Mao, Qian, Rajabpour, Siavash, Kowalik, Malgorzata, and van Duin, Adri C. T. Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations.  United States: N. p., 2019. 
Web.  doi:10.1016/j.carbon.2019.12.008.

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                    Mao, Qian, Rajabpour, Siavash, Kowalik, Malgorzata, & van Duin, Adri C. T. Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations.  United States.  https://doi.org/10.1016/j.carbon.2019.12.008

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                    Mao, Qian, Rajabpour, Siavash, Kowalik, Malgorzata, and van Duin, Adri C. T. Mon .  
"Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations".  United States.  https://doi.org/10.1016/j.carbon.2019.12.008.  https://www.osti.gov/servlets/purl/1579366.

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@article{osti_1579366,

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

  author       = {Mao, Qian and Rajabpour, Siavash and Kowalik, Malgorzata and van Duin, Adri C. T.},

  abstractNote = {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.},

  doi          = {10.1016/j.carbon.2019.12.008},

  journal      = {Carbon},

  number       = C,

  volume       = 159,

  place        = {United States},

  year         = {Mon Dec 09 00:00:00 EST 2019},

  month        = {Mon Dec 09 00:00:00 EST 2019}

}

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