Converting PBO fibers into carbon fibers by ultrafast carbonization
Abstract
Here, we report an ultrafast transformation of poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers into car- bon 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 results offer new guidelines for identifying and evaluating alternative CF precursors and fresh perspectives on smart manufacturing of CFs.
- Authors:
-
[1];
[2];
[3];
- Univ. of Virginia, Charlottesville, VA (United States)
- Pennsylvania State Univ., University Park, PA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); 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:
- 1651295
- Alternate Identifier(s):
- OSTI ID: 1580648; OSTI ID: 1775593
- Grant/Contract Number:
- AC05-00OR22725; EE0008195
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Carbon
- Additional Journal Information:
- Journal Volume: 159; Journal Issue: n/a; Journal ID: ISSN 0008-6223
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 42 ENGINEERING
Citation Formats
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., and Li, Xiaodong. Converting PBO fibers into carbon fibers by ultrafast carbonization. United States: N. p., 2020.
Web. doi:10.1016/j.carbon.2019.12.067.
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. Converting PBO fibers into carbon fibers by ultrafast carbonization. United States. https://doi.org/10.1016/j.carbon.2019.12.067
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., and Li, Xiaodong. Sun .
"Converting PBO fibers into carbon fibers by ultrafast carbonization". United States. https://doi.org/10.1016/j.carbon.2019.12.067. https://www.osti.gov/servlets/purl/1651295.
@article{osti_1651295,
title = {Converting PBO fibers into carbon fibers by ultrafast carbonization},
author = {Zhang, Liwen and Kowalik, Małgorzata and Gao, Zan and Ashraf, Chowdhury M. and Rajabpour, Siavash and Bumgardner, Clifton and Schwab, Yosyp and Damirchi, Behzad and Zhu, Jiadeng and Akbarian, Dooman and Klett, James W. and van Duin, Adri C.T. and Li, Xiaodong},
abstractNote = {Here, we report an ultrafast transformation of poly(p-phenylene-2,6-benzobisoxazole) (PBO) fibers into car- bon 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 results offer new guidelines for identifying and evaluating alternative CF precursors and fresh perspectives on smart manufacturing of CFs.},
doi = {10.1016/j.carbon.2019.12.067},
journal = {Carbon},
number = n/a,
volume = 159,
place = {United States},
year = {Sun Dec 27 00:00:00 EST 2020},
month = {Sun Dec 27 00:00:00 EST 2020}
}
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Works referenced in this record:
Carbon Fibers: Precursors, Manufacturing, and Properties
journal, May 2012
- Frank, Erik; Hermanutz, Frank; Buchmeiser, Michael R.
- Macromolecular Materials and Engineering, Vol. 297, Issue 6
The effect of processing on the structure and properties of carbon fibers
journal, January 1998
- Edie, D. D.
- Carbon, Vol. 36, Issue 4
Fabrication and Properties of Carbon Fibers
journal, December 2009
- Huang, Xiaosong
- Materials, Vol. 2, Issue 4
Mechanical property improvement of carbon fiber reinforced epoxy composites by Al2O3 filler dispersion
journal, February 1996
- Hussain, Manwar; Nakahira, Atsushi; Niihara, Koichi
- Materials Letters, Vol. 26, Issue 3
Fiber-Reinforced Polymer Composites for Construction—State-of-the-Art Review
journal, May 2002
- Bakis, C. E.; Bank, Lawrence C.; Brown, V. L.
- Journal of Composites for Construction, Vol. 6, Issue 2
Mechanical properties of carbon fiber reinforced epoxy/clay nanocomposites
journal, March 2008
- Xu, Yuan; Hoa, Suong Van
- Composites Science and Technology, Vol. 68, Issue 3-4
Preparation of carbon fibers from syndiotactic 1,2-polybutadiene
journal, September 1984
- Ashitaka, Hidetomo; Kusuki, Yoshihiro; Yamamoto, Shuji
- Journal of Applied Polymer Science, Vol. 29, Issue 9
The effect of diameter on the mechanical properties of amorphous carbon fibres from linear low density polyethylene
journal, March 1991
- Penning, J. P.; Lagcher, R.; Pennings, A. J.
- Polymer Bulletin, Vol. 25, Issue 3, p. 405-412
Carbon fibers from poly (p-phenylene benzobisthiazole) (pbzt) fibers: conversion and morphological aspects
journal, January 1991
- Jiang, H.; Desai, P.; Kumar, S.
- Carbon, Vol. 29, Issue 4-5
Formation of mesopores in phenolic resin-derived carbon fiber by catalytic activation using cobalt
journal, January 1995
- Oya, A.; Yoshida, S.; Alcaniz-Monge, J.
- Carbon, Vol. 33, Issue 8
Effect of air oxidation of Rayon-based activated carbon fibers on the adsorption behavior for formaldehyde
journal, January 2002
- Rong, Haiqin; Ryu, Zhenyu; Zheng, Jingtang
- Carbon, Vol. 40, Issue 13
Lignin-based Carbon Fibers: Effect of Synthetic Polymer Blending on Fiber Properties
journal, April 2005
- Kubo, S.; Kadla, J. F.
- Journal of Polymers and the Environment, Vol. 13, Issue 2
Direct carbonization of PBO fiber
journal, January 1994
- Newell, J. A.; Rogers, D. K.; Edie, D. D.
- Carbon, Vol. 32, Issue 4
Kinetics of carbonization and graphitization of PBO fiber
journal, May 1996
- Newell, James A.; Edie, Dan D.; Fuller, E. Loren
- Journal of Applied Polymer Science, Vol. 60, Issue 6
Factors limiting the tensile strength of PBO-based carbon fibers
journal, January 1996
- Newell, J. A.; Edie, D. D.
- Carbon, Vol. 34, Issue 5
Highly graphitized carbon fiber prepared from poly (p-phenylene-benzo-bis-oxazole) fiber
journal, January 2005
- Kaburagi, Yutaka; Yokoi, Kenji; Yoshida, Akira
- TANSO, Vol. 2005, Issue 217
Activated carbon fibers from poly(p-phenylene benzobisoxazole)
journal, April 2008
- Vázquez-Santos, M. Beatriz; Martínez-Alonso, Amelia; Tascón, Juan M. D.
- Carbon, Vol. 46, Issue 5
Carbon Fibers: Precursor Systems, Processing, Structure, and Properties
journal, March 2014
- Frank, Erik; Steudle, Lisa M.; Ingildeev, Denis
- Angewandte Chemie International Edition, Vol. 53, Issue 21
Rigid-rod polymers. 1. Synthesis and thermal properties of para-aromatic polymers with 2,6-benzobisoxazole units in the main chain
journal, July 1981
- Wolfe, James F.; Arnold, F. E.
- Macromolecules, Vol. 14, Issue 4
Rigid-rod polymers. 2. Synthesis and thermal properties of para-aromatic polymers with 2,6-benzobisthiazole units in the main chain
journal, July 1981
- Wolfe, James F.; Loo, Bock H.; Arnold, F. E.
- Macromolecules, Vol. 14, Issue 4
Synthesis, spinning, and fiber mechanical properties of poly(p-phenylenebenzobisoxazole)
journal, July 1981
- Choe, E. Won; Kim, Sang Nim
- Macromolecules, Vol. 14, Issue 4
Some Physical and Mechanical Properties of Pbo Fiber
journal, January 1988
- Im, J.; Percha, P. A.; Yeakle, D. S.
- MRS Proceedings, Vol. 134
An investigation into the relationship between processing, structure and properties for high-modulus PBO fibres. Part 1. Raman band shifts and broadening in tension and compression
journal, March 2001
- Kitagawa, T.; Yabuki, K.; Young, R. J.
- Polymer, Vol. 42, Issue 5
Rigid-rod polymeric fibers
journal, January 2006
- Chae, Han Gi; Kumar, Satish
- Journal of Applied Polymer Science, Vol. 100, Issue 1
High electrical conductivity and high corrosion resistance fibers with high modulus and high strength prepared by electroless plating of gold on the surface of poly (p-phenylene benzobisoxazole) (PBO)
journal, September 2007
- Ishikawa, Hisako; Chen, Qingyun; Bin, Yuezhen
- Journal of Materials Science, Vol. 42, Issue 18
Exploratory experiments in the conversion of plasticized melt spun PAN-based precursors to carbon fibers
journal, January 1988
- Grove, Dale; Desai, P.; Abhiraman, A. S.
- Carbon, Vol. 26, Issue 3
A Study of Poly(benzo[1,2- d :5,4- d ‘]bisoxazole-2,6-diyl-1,4-phenylene) Reactions at Elevated Temperatures
journal, October 1999
- So, Ying-Hung; Froelicher, Stephen W.; Kaliszewski, Britton
- Macromolecules, Vol. 32, Issue 20
Studies on the Thermal Degradation of Poly ( p -phenylene benzobisoxazole)
journal, October 2003
- Tamargo-Martínez, K.; Villar-Rodil, S.; Paredes, J. I.
- Chemistry of Materials, Vol. 15, Issue 21
Thermal decomposition of poly(p-phenylene benzobisoxazole) fibres: monitoring the chemical and nanostructural changes by Raman spectroscopy and scanning probe microscopy
journal, November 2004
- Tamargo-Martı́nez, K.; Villar-Rodil, S.; Paredes, J. I.
- Polymer Degradation and Stability, Vol. 86, Issue 2
Complementary X-ray scattering and high resolution imaging of nanostructure development in thermally treated PBO fibers
journal, August 2011
- Vázquez-Santos, M. Beatriz; Martínez-Alonso, Amelia; Tascón, Juan M. D.
- Carbon, Vol. 49, Issue 9
Comparative XRD, Raman, and TEM Study on Graphitization of PBO-Derived Carbon Fibers
journal, December 2011
- Vázquez-Santos, M. Beatriz; Geissler, Erik; László, Krisztina
- The Journal of Physical Chemistry C, Vol. 116, Issue 1
Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field
journal, May 2019
- Kowalik, Malgorzata; Ashraf, Chowdhury; Damirchi, Behzad
- The Journal of Physical Chemistry B, Vol. 123, Issue 25
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
journal, January 2002
- Brenner, Donald W.; Shenderova, Olga A.; Harrison, Judith A.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 4
Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon
journal, December 1988
- Tersoff, J.
- Physical Review Letters, Vol. 61, Issue 25
Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane
journal, February 2011
- Wang, Quan-De; Wang, Jing-Bo; Li, Juan-Qin
- Combustion and Flame, Vol. 158, Issue 2
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008
- Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
- The Journal of Physical Chemistry A, Vol. 112, Issue 5
ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions
journal, January 2017
- Ashraf, Chowdhury; Jain, Abhishek; Xuan, Yuan
- Physical Chemistry Chemical Physics, Vol. 19, Issue 7
Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study
journal, January 2019
- Ashraf, Chowdhury; Shabnam, Sharmin; Jain, Abhishek
- Fuel, Vol. 235
Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations
journal, May 2015
- Döntgen, Malte; Przybylski-Freund, Marie-Dominique; Kröger, Leif C.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 6
Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides
journal, November 2019
- Akbarian, Dooman; Hamedi, Hossein; Damirchi, Behzad
- Polymer, Vol. 183
Modeling failure mechanisms of poly(p-phenylene terephthalamide) fiber using reactive potentials
journal, November 2015
- Yılmaz, Dündar E.
- Computational Materials Science, Vol. 109
ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001
- van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
- The Journal of Physical Chemistry A, Vol. 105, Issue 41
Molecular dynamics with coupling to an external bath
journal, October 1984
- Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
- The Journal of Chemical Physics, Vol. 81, Issue 8
Morphology and properties of rigid-rod poly(p-phenylene benzobisoxazole) (PBO) and stiff-chain poly(2,5(6)-benzoxazole) (ABPBO) fibres
journal, August 1988
- Krause, S. J.; Haddock, T. B.; Vezie, D. L.
- Polymer, Vol. 29, Issue 8
Ultrastructure of poly(p-phenylenebenzobisoxazole) fibers
journal, April 1991
- Martin, David C.; Thomas, Edwin L.
- Macromolecules, Vol. 24, Issue 9
Morphological study on poly-p-phenylenebenzobisoxazole (PBO) fiber
journal, January 1998
- Kitagawa, Tooru; Murase, Hiroki; Yabuki, Kazuyuki
- Journal of Polymer Science Part B: Polymer Physics, Vol. 36, Issue 1
Nitrogen-doped carbon nanofibers derived from polyacrylonitrile for use as anode material in sodium-ion batteries
journal, November 2015
- Zhu, Jiadeng; Chen, Chen; Lu, Yao
- Carbon, Vol. 94
Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers
journal, October 2019
- Zhu, Jiadeng; Gao, Zan; Kowalik, Malgorzata
- ACS Applied Materials & Interfaces, Vol. 11, Issue 45
Narrow graphene nanoribbons from carbon nanotubes
journal, April 2009
- Jiao, Liying; Zhang, Li; Wang, Xinran
- Nature, Vol. 458, Issue 7240
Quantitative evaluation of orientation in cellulose fibres from the X-ray fibre diagram
journal, January 1946
- Hermans, J. J.; Hermans, P. H.; Vermaas, D.
- Recueil des Travaux Chimiques des Pays-Bas, Vol. 65, Issue 6