Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers

Jiadeng Zhu, Zan Gao, Malgorzata Kowalik, Kaushik Joshi, Chowdhury M. Ashraf, Mikhail I. Arefev, Yosyp Schwab, Clifton Bumgardner, Kenneth Brown, Diana Elizabeth Burden, Liwen Zhang, James W. Klett, Leonid V. Zhigilei, Adri C.T. Van Duin, Xiaodong Li

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

As the demand for electric vehicles (EVs) and autonomous vehicles (AVs) rapidly grows, lower-cost, lighter, and stronger carbon fibers (CFs) are urgently needed to respond to consumers' call for greater EV traveling range and stronger safety structures for AVs. Converting polymeric precursors to CFs requires a complex set of thermochemical processes; a systematic understanding of each parameter in fiber conversion is still, to a large extent, lacking. Here, we demonstrate the effect of carbonization temperature on carbon ring structure formation by combining atomistic/microscale simulations and experimental validation. Experimental testing, as predicted by simulations, exhibited that the strength and ductility of PAN CFs decreased, whereas the Young's modulus increased with increasing carbonization temperature. Our simulations unveiled that high carbonization temperature accelerated the kinetics of graphitic phase nucleation and growth, leading to the decrease in strength and ductility but increase in modulus. The methodology presented herein using combined atomistic/microscale simulations and experimental validation lays a firm foundation for further innovation in CF manufacturing and low-cost alternative precursor development.

Original languageEnglish (US)
Pages (from-to)42288-42297
Number of pages10
JournalACS Applied Materials and Interfaces
Volume11
Issue number45
DOIs
StatePublished - Nov 13 2019

Fingerprint

Polyacrylonitriles
Carbon fibers
Carbonization
Carbon
Electric vehicles
Ductility
Temperature
Costs
Nucleation
Innovation
Elastic moduli
Kinetics
carbon fiber
polyacrylonitrile
Fibers
Testing

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Zhu, Jiadeng ; Gao, Zan ; Kowalik, Malgorzata ; Joshi, Kaushik ; Ashraf, Chowdhury M. ; Arefev, Mikhail I. ; Schwab, Yosyp ; Bumgardner, Clifton ; Brown, Kenneth ; Burden, Diana Elizabeth ; Zhang, Liwen ; Klett, James W. ; Zhigilei, Leonid V. ; Van Duin, Adri C.T. ; Li, Xiaodong. / Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers. In: ACS Applied Materials and Interfaces. 2019 ; Vol. 11, No. 45. pp. 42288-42297.
@article{4268feaae8834ab2a85bd210155a6323,
title = "Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers",
abstract = "As the demand for electric vehicles (EVs) and autonomous vehicles (AVs) rapidly grows, lower-cost, lighter, and stronger carbon fibers (CFs) are urgently needed to respond to consumers' call for greater EV traveling range and stronger safety structures for AVs. Converting polymeric precursors to CFs requires a complex set of thermochemical processes; a systematic understanding of each parameter in fiber conversion is still, to a large extent, lacking. Here, we demonstrate the effect of carbonization temperature on carbon ring structure formation by combining atomistic/microscale simulations and experimental validation. Experimental testing, as predicted by simulations, exhibited that the strength and ductility of PAN CFs decreased, whereas the Young's modulus increased with increasing carbonization temperature. Our simulations unveiled that high carbonization temperature accelerated the kinetics of graphitic phase nucleation and growth, leading to the decrease in strength and ductility but increase in modulus. The methodology presented herein using combined atomistic/microscale simulations and experimental validation lays a firm foundation for further innovation in CF manufacturing and low-cost alternative precursor development.",
author = "Jiadeng Zhu and Zan Gao and Malgorzata Kowalik and Kaushik Joshi and Ashraf, {Chowdhury M.} and Arefev, {Mikhail I.} and Yosyp Schwab and Clifton Bumgardner and Kenneth Brown and Burden, {Diana Elizabeth} and Liwen Zhang and Klett, {James W.} and Zhigilei, {Leonid V.} and {Van Duin}, {Adri C.T.} and Xiaodong Li",
year = "2019",
month = "11",
day = "13",
doi = "10.1021/acsami.9b15833",
language = "English (US)",
volume = "11",
pages = "42288--42297",
journal = "ACS applied materials & interfaces",
issn = "1944-8244",
publisher = "American Chemical Society",
number = "45",

}

Zhu, J, Gao, Z, Kowalik, M, Joshi, K, Ashraf, CM, Arefev, MI, Schwab, Y, Bumgardner, C, Brown, K, Burden, DE, Zhang, L, Klett, JW, Zhigilei, LV, Van Duin, ACT & Li, X 2019, 'Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers', ACS Applied Materials and Interfaces, vol. 11, no. 45, pp. 42288-42297. https://doi.org/10.1021/acsami.9b15833

Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers. / Zhu, Jiadeng; Gao, Zan; Kowalik, Malgorzata; Joshi, Kaushik; Ashraf, Chowdhury M.; Arefev, Mikhail I.; Schwab, Yosyp; Bumgardner, Clifton; Brown, Kenneth; Burden, Diana Elizabeth; Zhang, Liwen; Klett, James W.; Zhigilei, Leonid V.; Van Duin, Adri C.T.; Li, Xiaodong.

In: ACS Applied Materials and Interfaces, Vol. 11, No. 45, 13.11.2019, p. 42288-42297.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Unveiling Carbon Ring Structure Formation Mechanisms in Polyacrylonitrile-Derived Carbon Fibers

AU - Zhu, Jiadeng

AU - Gao, Zan

AU - Kowalik, Malgorzata

AU - Joshi, Kaushik

AU - Ashraf, Chowdhury M.

AU - Arefev, Mikhail I.

AU - Schwab, Yosyp

AU - Bumgardner, Clifton

AU - Brown, Kenneth

AU - Burden, Diana Elizabeth

AU - Zhang, Liwen

AU - Klett, James W.

AU - Zhigilei, Leonid V.

AU - Van Duin, Adri C.T.

AU - Li, Xiaodong

PY - 2019/11/13

Y1 - 2019/11/13

N2 - As the demand for electric vehicles (EVs) and autonomous vehicles (AVs) rapidly grows, lower-cost, lighter, and stronger carbon fibers (CFs) are urgently needed to respond to consumers' call for greater EV traveling range and stronger safety structures for AVs. Converting polymeric precursors to CFs requires a complex set of thermochemical processes; a systematic understanding of each parameter in fiber conversion is still, to a large extent, lacking. Here, we demonstrate the effect of carbonization temperature on carbon ring structure formation by combining atomistic/microscale simulations and experimental validation. Experimental testing, as predicted by simulations, exhibited that the strength and ductility of PAN CFs decreased, whereas the Young's modulus increased with increasing carbonization temperature. Our simulations unveiled that high carbonization temperature accelerated the kinetics of graphitic phase nucleation and growth, leading to the decrease in strength and ductility but increase in modulus. The methodology presented herein using combined atomistic/microscale simulations and experimental validation lays a firm foundation for further innovation in CF manufacturing and low-cost alternative precursor development.

AB - As the demand for electric vehicles (EVs) and autonomous vehicles (AVs) rapidly grows, lower-cost, lighter, and stronger carbon fibers (CFs) are urgently needed to respond to consumers' call for greater EV traveling range and stronger safety structures for AVs. Converting polymeric precursors to CFs requires a complex set of thermochemical processes; a systematic understanding of each parameter in fiber conversion is still, to a large extent, lacking. Here, we demonstrate the effect of carbonization temperature on carbon ring structure formation by combining atomistic/microscale simulations and experimental validation. Experimental testing, as predicted by simulations, exhibited that the strength and ductility of PAN CFs decreased, whereas the Young's modulus increased with increasing carbonization temperature. Our simulations unveiled that high carbonization temperature accelerated the kinetics of graphitic phase nucleation and growth, leading to the decrease in strength and ductility but increase in modulus. The methodology presented herein using combined atomistic/microscale simulations and experimental validation lays a firm foundation for further innovation in CF manufacturing and low-cost alternative precursor development.

UR - http://www.scopus.com/inward/record.url?scp=85074794560&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85074794560&partnerID=8YFLogxK

U2 - 10.1021/acsami.9b15833

DO - 10.1021/acsami.9b15833

M3 - Article

C2 - 31657889

AN - SCOPUS:85074794560

VL - 11

SP - 42288

EP - 42297

JO - ACS applied materials & interfaces

JF - ACS applied materials & interfaces

SN - 1944-8244

IS - 45

ER -