Converting PBO fibers into carbon fibers by ultrafast carbonization

Liwen Zhang; Małgorzata Kowalik; Zan Gao; Chowdhury M. Ashraf; Siavash Rajabpour; Clifton Bumgardner; Yosyp Schwab; Behzad Damirchi; Jiadeng Zhu; Dooman Akbarian; James W. Klett; Adri C.T. van Duin; Xiaodong Li

doi:10.1016/j.carbon.2019.12.067

Converting PBO fibers into carbon fibers by ultrafast carbonization

Liwen Zhang, Małgorzata Kowalik, Zan Gao, Chowdhury M. Ashraf, Siavash Rajabpour, Clifton Bumgardner, Yosyp Schwab, Behzad Damirchi, Jiadeng Zhu, Dooman Akbarian, James W. Klett, Adri C.T. van Duin, Xiaodong Li

Research output: Contribution to journal › Article

Abstract

We report an ultrafast transformation of poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers into carbon fibers (CFs) by direct carbonization that eliminates high-cost oxidation in traditional CF conversion. Ultrafast heating and cooling render PBO-derived CFs superlative mechanical properties. ReaxFF atomistic-scale reactive molecular dynamics simulations unveil the PBO to CF conversion mechanism in which ultrafast heating suppresses the O-contained gas release, facilitating all-carbon rings alignment during the carbonization of PBO. These findings provide new guidelines for identifying and evaluating alternative CF precursors and fresh perspectives on smart manufacturing of CFs.

Original language	English (US)
Pages (from-to)	432-442
Number of pages	11
Journal	Carbon
Volume	159
DOIs	https://doi.org/10.1016/j.carbon.2019.12.067
State	Published - Apr 15 2020

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All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)

Cite this

Zhang, L., Kowalik, M., Gao, Z., Ashraf, C. M., Rajabpour, S., Bumgardner, C., Schwab, Y., Damirchi, B., Zhu, J., Akbarian, D., Klett, J. W., van Duin, A. C. T., & Li, X. (2020). Converting PBO fibers into carbon fibers by ultrafast carbonization. Carbon, 159, 432-442. https://doi.org/10.1016/j.carbon.2019.12.067

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abstract = "We report an ultrafast transformation of poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers into carbon fibers (CFs) by direct carbonization that eliminates high-cost oxidation in traditional CF conversion. Ultrafast heating and cooling render PBO-derived CFs superlative mechanical properties. ReaxFF atomistic-scale reactive molecular dynamics simulations unveil the PBO to CF conversion mechanism in which ultrafast heating suppresses the O-contained gas release, facilitating all-carbon rings alignment during the carbonization of PBO. These findings provide new guidelines for identifying and evaluating alternative CF precursors and fresh perspectives on smart manufacturing of CFs.",

author = "Liwen Zhang and Ma{\l}gorzata Kowalik and Zan Gao and Ashraf, {Chowdhury M.} and Siavash Rajabpour and Clifton Bumgardner and Yosyp Schwab and Behzad Damirchi and Jiadeng Zhu and Dooman Akbarian and Klett, {James W.} and {van Duin}, {Adri C.T.} and Xiaodong Li",

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doi = "10.1016/j.carbon.2019.12.067",

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Converting PBO fibers into carbon fibers by ultrafast carbonization. / Zhang, Liwen; Kowalik, Małgorzata; Gao, Zan; Ashraf, Chowdhury M.; Rajabpour, Siavash; Bumgardner, Clifton; Schwab, Yosyp; Damirchi, Behzad; Zhu, Jiadeng; Akbarian, Dooman; Klett, James W.; van Duin, Adri C.T.; Li, Xiaodong.

In: Carbon, Vol. 159, 15.04.2020, p. 432-442.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Converting PBO fibers into carbon fibers by ultrafast carbonization

AU - Zhang, Liwen

AU - Kowalik, Małgorzata

AU - Gao, Zan

AU - Ashraf, Chowdhury M.

AU - Rajabpour, Siavash

AU - Bumgardner, Clifton

AU - Schwab, Yosyp

AU - Damirchi, Behzad

AU - Zhu, Jiadeng

AU - Akbarian, Dooman

AU - Klett, James W.

AU - van Duin, Adri C.T.

AU - Li, Xiaodong

PY - 2020/4/15

Y1 - 2020/4/15

N2 - We report an ultrafast transformation of poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers into carbon fibers (CFs) by direct carbonization that eliminates high-cost oxidation in traditional CF conversion. Ultrafast heating and cooling render PBO-derived CFs superlative mechanical properties. ReaxFF atomistic-scale reactive molecular dynamics simulations unveil the PBO to CF conversion mechanism in which ultrafast heating suppresses the O-contained gas release, facilitating all-carbon rings alignment during the carbonization of PBO. These findings provide new guidelines for identifying and evaluating alternative CF precursors and fresh perspectives on smart manufacturing of CFs.

AB - We report an ultrafast transformation of poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers into carbon fibers (CFs) by direct carbonization that eliminates high-cost oxidation in traditional CF conversion. Ultrafast heating and cooling render PBO-derived CFs superlative mechanical properties. ReaxFF atomistic-scale reactive molecular dynamics simulations unveil the PBO to CF conversion mechanism in which ultrafast heating suppresses the O-contained gas release, facilitating all-carbon rings alignment during the carbonization of PBO. These findings provide new guidelines for identifying and evaluating alternative CF precursors and fresh perspectives on smart manufacturing of CFs.

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10.1016/j.carbon.2019.12.067