Graphene reinforced carbon fibers

Gao, Zan; Zhu, Jiadeng; Rajabpour, Siavash; Joshi, Kaushik; Kowalik, Małgorzata; Croom, Brendan; Schwab, Yosyp; Zhang, Liwen; Bumgardner, Clifton; Brown, Kenneth R.; Burden, Diana; Klett, James William; van Duin, Adri C.  T.; Zhigilei, Leonid V.; Li, Xiaodong

doi:10.1126/sciadv.aaz4191

Title: Graphene reinforced carbon fibers

Abstract

The superlative strength-to-weight ratio of carbon fibers (CFs) can substantially reduce vehicle weight and improve energy efficiency. However, most CFs are derived from costly polyacrylonitrile (PAN), which limits their widespread adoption in the automotive industry. Extensive efforts to produce CFs from low cost, alternative precursor materials have failed to yield a commercially viable product. Here, we revisit PAN to study its conversion chemistry and microstructure evolution, which might provide clues for the design of low-cost CFs. We demonstrate that a small amount of graphene can minimize porosity/defects and reinforce PAN-based CFs. Our experimental results show that 0.075 weight % graphene-reinforced PAN/graphene composite CFs exhibits 225% increase in strength and 184% enhancement in Young’s modulus compared to PAN CFs. Atomistic ReaxFF and large-scale molecular dynamics simulations jointly elucidate the ability of graphene to modify the microstructure by promoting favorable edge chemistry and polymer chain alignment.

Authors:

^[1];

^[1]; Rajabpour, Siavash ^[2]; Joshi, Kaushik ^[1]; Kowalik, Małgorzata ^[2];

^[1]; Schwab, Yosyp ^[1]; Zhang, Liwen ^[1]; Bumgardner, Clifton ^[1];

^[1]; Burden, Diana ^[1];

^[3];

^[2];

^[1];

^[1]

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:: Wed Apr 01 00:00:00 EDT 2020

Research Org.:: Univ. of Virginia, Charlottesville, VA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

OSTI Identifier:: 1616017

Alternate Identifier(s):: OSTI ID: 1648856

Grant/Contract Number:: EE0008195; SC0012704; AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Science Advances

Additional Journal Information:: Journal Volume: 6; Journal Issue: 17; Journal ID: ISSN 2375-2548

Publisher:: AAAS

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Gao, Zan, Zhu, Jiadeng, Rajabpour, Siavash, Joshi, Kaushik, Kowalik, Małgorzata, Croom, Brendan, Schwab, Yosyp, Zhang, Liwen, Bumgardner, Clifton, Brown, Kenneth R., Burden, Diana, Klett, James William, van Duin, Adri C.  T., Zhigilei, Leonid V., and Li, Xiaodong. Graphene reinforced carbon fibers.  United States: N. p., 2020. 
Web.  doi:10.1126/sciadv.aaz4191.

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                    Gao, Zan, Zhu, Jiadeng, Rajabpour, Siavash, Joshi, Kaushik, Kowalik, Małgorzata, Croom, Brendan, Schwab, Yosyp, Zhang, Liwen, Bumgardner, Clifton, Brown, Kenneth R., Burden, Diana, Klett, James William, van Duin, Adri C.  T., Zhigilei, Leonid V., & Li, Xiaodong. Graphene reinforced carbon fibers.  United States.  https://doi.org/10.1126/sciadv.aaz4191

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                    Gao, Zan, Zhu, Jiadeng, Rajabpour, Siavash, Joshi, Kaushik, Kowalik, Małgorzata, Croom, Brendan, Schwab, Yosyp, Zhang, Liwen, Bumgardner, Clifton, Brown, Kenneth R., Burden, Diana, Klett, James William, van Duin, Adri C.  T., Zhigilei, Leonid V., and Li, Xiaodong. Wed .  
"Graphene reinforced carbon fibers".  United States.  https://doi.org/10.1126/sciadv.aaz4191.  https://www.osti.gov/servlets/purl/1616017.

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@article{osti_1616017,

  title        = {Graphene reinforced carbon fibers},

  author       = {Gao, Zan and Zhu, Jiadeng and Rajabpour, Siavash and Joshi, Kaushik and Kowalik, Małgorzata and Croom, Brendan and Schwab, Yosyp and Zhang, Liwen and Bumgardner, Clifton and Brown, Kenneth R. and Burden, Diana and Klett, James William and van Duin, Adri C.  T. and Zhigilei, Leonid V. and Li, Xiaodong},

  abstractNote = {The superlative strength-to-weight ratio of carbon fibers (CFs) can substantially reduce vehicle weight and improve energy efficiency. However, most CFs are derived from costly polyacrylonitrile (PAN), which limits their widespread adoption in the automotive industry. Extensive efforts to produce CFs from low cost, alternative precursor materials have failed to yield a commercially viable product. Here, we revisit PAN to study its conversion chemistry and microstructure evolution, which might provide clues for the design of low-cost CFs. We demonstrate that a small amount of graphene can minimize porosity/defects and reinforce PAN-based CFs. Our experimental results show that 0.075 weight % graphene-reinforced PAN/graphene composite CFs exhibits 225% increase in strength and 184% enhancement in Young’s modulus compared to PAN CFs. Atomistic ReaxFF and large-scale molecular dynamics simulations jointly elucidate the ability of graphene to modify the microstructure by promoting favorable edge chemistry and polymer chain alignment.},

  doi          = {10.1126/sciadv.aaz4191},

  journal      = {Science Advances},

  number       = 17,

  volume       = 6,

  place        = {United States},

  year         = {Wed Apr 01 00:00:00 EDT 2020},

  month        = {Wed Apr 01 00:00:00 EDT 2020}

}

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Title: Graphene reinforced carbon fibers

Abstract

Citation Formats

Effect of coagulation conditions on properties of poly(acrylonitrile-carboxylic acid) fibers journal, May 2003

Carbon Fibers: Precursor Systems, Processing, Structure, and Properties journal, March 2014

Raman study on defective graphene: Effect of the excitation energy, type, and amount of defects journal, July 2013

Quantifying Defects in Graphene via Raman Spectroscopy at Different Excitation Energies journal, July 2011

Carbonization in Polyacrylonitrile (PAN) Based Carbon Fibers Studied by ReaxFF Molecular Dynamics Simulations journal, April 2012

Ultrastiff and Strong Graphene Fibers via Full-Scale Synergetic Defect Engineering journal, May 2016

Efficient preparation of carbon fibers using plasma assisted stabilization journal, April 2013

Investigating thermal conductivities of functionalized graphene and graphene/epoxy nanocomposites journal, September 2016

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field journal, May 2019

Graphene fiber: a new trend in carbon fibers journal, November 2015

Preparation and Structural Properties of Electrospun PAN Nanofibers Reinforced With ZnS Nanoparticles journal, October 2014

Doping boric acid into polyacrylonitrile fibers prior to drying process and the effects on stabilization journal, May 2017

Graphene-based materials and their composites: A review on production, applications and product limitations journal, June 2018

Preparation and characterization of pitch-based carbon fibers journal, March 2009

Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field journal, December 2010

Reinforcing carbon fiber epoxy composites with triazine derivatives functionalized graphene oxide modified sizing agent journal, November 2019

Polyacrylonitrile Fibers Containing Graphene Oxide Nanoribbons journal, February 2015

Structure of PAN fibres and its relationship to resulting carbon fibre properties journal, September 1981

Lignin-based carbon fibers for composite fiber applications journal, January 2002

Carbon Fibers: Precursors, Manufacturing, and Properties journal, May 2012

Rapid and Continuous Preparation of Polyacrylonitrile-Based Carbon Fibers with Electron-Beam Irradiation Pretreatment journal, July 2018

A review on carbon nanotubes and graphene as fillers in reinforced polymer nanocomposites journal, January 2015

Post spinning and pyrolysis processes of polyacrylonitrile (PAN)-based carbon fiber and activated carbon fiber: A review journal, January 2012

Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene journal, October 2015

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds journal, September 1998

Polyacrylonitrile Single-Walled Carbon Nanotube Composite Fibers journal, January 2004

Effect of bore liquid temperature and dope concentration on mechanical properties and permeation performance of polyacrylonitrile hollow fibers journal, August 2006

Interfacially reinforced carbon fiber silicone resin via constructing functional nano-structural silver journal, September 2019

TomoPy: a framework for the analysis of synchrotron tomographic data journal, August 2014

Nanoscale Structure–Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter journal, December 2017

Oriented and exfoliated single wall carbon nanotubes in polyacrylonitrile journal, May 2006

Tunable Negative Permittivity in Flexible Graphene/PDMS Metacomposites journal, August 2019

Influence of the content of polymer with different molecular weights in spinning solutions on properties of acrylic fibers journal, January 1982

Lignin-based Carbon Fibers: Effect of Synthetic Polymer Blending on Fiber Properties journal, April 2005

Polyacrylonitrile-based nanofibers—A state-of-the-art review journal, March 2012

Generation and characterization of carbon fiber microstructures by atomistic simulations journal, November 2019

Graphene and its derivatives in lithium–sulfur batteries journal, September 2018

Extraordinary Improvement of the Graphitic Structure of Continuous Carbon Nanofibers Templated with Double Wall Carbon Nanotubes journal, December 2012

Scalable production of large quantities of defect-free few-layer graphene by shear exfoliation in liquids journal, April 2014

Investigating the jet stretch in the wet spinning of PAN fiber journal, January 2007

Carbon nanotube reinforced small diameter polyacrylonitrile based carbon fiber journal, March 2009

Graphene-based composite materials journal, July 2006

PACKMOL: A package for building initial configurations for molecular dynamics simulations journal, October 2009

Chemical and Thermal Investigations of Electrospun Polyacrylonitrile Nanofibers Incorporated with Various Nanoscale Inclusions journal, July 2017

Rapid estimation of elastic constants by molecular dynamics simulation under constant stress journal, April 2004

Study on the Coagulation Mechanism of Wet-Spinning PAN Fibers journal, September 2006

Structure-directing effect of single crystal graphene film on polymer carbonization and graphitization journal, January 2019

Graphene Nanoribbons as an Advanced Precursor for Making Carbon Fiber journal, January 2013

Graphene-Based Fibers: A Review journal, August 2015

Fabrication and Properties of Carbon Fibers journal, December 2009

Stabilization and carbonization of gel spun polyacrylonitrile/single wall carbon nanotube composite fibers journal, June 2007

Interfacially reinforced carbon fiber/epoxy composite laminates via in-situ synthesized graphitic carbon nitride (g-C3N4) journal, February 2019

Wet‐spinning and carbonization of graphene/PAN‐based fibers: Toward improving the properties of carbon fibers journal, May 2019

Understanding the Stabilization of Liquid-Phase-Exfoliated Graphene in Polar Solvents: Molecular Dynamics Simulations and Kinetic Theory of Colloid Aggregation journal, October 2010

Influence of the content of polymer with different molecular weights in spinning solutions on properties of acrylic fibers journal, January 1982

PACKMOL: A package for building initial configurations for molecular dynamics simulations journal, October 2009

Carbon Fibers: Precursors, Manufacturing, and Properties journal, May 2012

Preparation and characterization of pitch-based carbon fibers journal, July 2009

Oriented and exfoliated single wall carbon nanotubes in polyacrylonitrile journal, May 2006

The effect of processing on the structure and properties of carbon fibers journal, January 1998

Polyacrylonitrile Fibers Containing Graphene Oxide Nanoribbons journal, February 2015

Graphene-based composite materials journal, July 2006

Preparation and Structural Properties of Electrospun PAN Nanofibers Reinforced With ZnS Nanoparticles journal, October 2014

Fabrication and Properties of Carbon Fibers journal, December 2009

Quantifying defects in graphene via Raman spectroscopy at different excitation energies text, January 2011

Effect of coagulation conditions on properties of poly(acrylonitrile-carboxylic acid) fibers
journal, May 2003

Carbon Fibers: Precursor Systems, Processing, Structure, and Properties
journal, March 2014

Raman study on defective graphene: Effect of the excitation energy, type, and amount of defects
journal, July 2013

Quantifying Defects in Graphene via Raman Spectroscopy at Different Excitation Energies
journal, July 2011

Carbonization in Polyacrylonitrile (PAN) Based Carbon Fibers Studied by ReaxFF Molecular Dynamics Simulations
journal, April 2012

Ultrastiff and Strong Graphene Fibers via Full-Scale Synergetic Defect Engineering
journal, May 2016

Efficient preparation of carbon fibers using plasma assisted stabilization
journal, April 2013

Investigating thermal conductivities of functionalized graphene and graphene/epoxy nanocomposites
journal, September 2016

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field
journal, May 2019

Graphene fiber: a new trend in carbon fibers
journal, November 2015

Preparation and Structural Properties of Electrospun PAN Nanofibers Reinforced With ZnS Nanoparticles
journal, October 2014

Doping boric acid into polyacrylonitrile fibers prior to drying process and the effects on stabilization
journal, May 2017

Graphene-based materials and their composites: A review on production, applications and product limitations
journal, June 2018

Preparation and characterization of pitch-based carbon fibers
journal, March 2009

Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field
journal, December 2010

Reinforcing carbon fiber epoxy composites with triazine derivatives functionalized graphene oxide modified sizing agent
journal, November 2019

Polyacrylonitrile Fibers Containing Graphene Oxide Nanoribbons
journal, February 2015

Structure of PAN fibres and its relationship to resulting carbon fibre properties
journal, September 1981

Lignin-based carbon fibers for composite fiber applications
journal, January 2002

Carbon Fibers: Precursors, Manufacturing, and Properties
journal, May 2012

Rapid and Continuous Preparation of Polyacrylonitrile-Based Carbon Fibers with Electron-Beam Irradiation Pretreatment
journal, July 2018

A review on carbon nanotubes and graphene as fillers in reinforced polymer nanocomposites
journal, January 2015

Post spinning and pyrolysis processes of polyacrylonitrile (PAN)-based carbon fiber and activated carbon fiber: A review
journal, January 2012

Molecular dynamics simulation on interfacial mechanical properties of polymer nanocomposites with wrinkled graphene
journal, October 2015

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
journal, September 1998

Polyacrylonitrile Single-Walled Carbon Nanotube Composite Fibers
journal, January 2004

Effect of bore liquid temperature and dope concentration on mechanical properties and permeation performance of polyacrylonitrile hollow fibers
journal, August 2006

Interfacially reinforced carbon fiber silicone resin via constructing functional nano-structural silver
journal, September 2019

TomoPy: a framework for the analysis of synchrotron tomographic data
journal, August 2014

Nanoscale Structure–Property Relationships of Polyacrylonitrile/CNT Composites as a Function of Polymer Crystallinity and CNT Diameter
journal, December 2017

Oriented and exfoliated single wall carbon nanotubes in polyacrylonitrile
journal, May 2006

Tunable Negative Permittivity in Flexible Graphene/PDMS Metacomposites
journal, August 2019

Influence of the content of polymer with different molecular weights in spinning solutions on properties of acrylic fibers
journal, January 1982

Lignin-based Carbon Fibers: Effect of Synthetic Polymer Blending on Fiber Properties
journal, April 2005

Polyacrylonitrile-based nanofibers—A state-of-the-art review
journal, March 2012

Generation and characterization of carbon fiber microstructures by atomistic simulations
journal, November 2019

Graphene and its derivatives in lithium–sulfur batteries
journal, September 2018

Extraordinary Improvement of the Graphitic Structure of Continuous Carbon Nanofibers Templated with Double Wall Carbon Nanotubes
journal, December 2012

Scalable production of large quantities of defect-free few-layer graphene by shear exfoliation in liquids
journal, April 2014

Investigating the jet stretch in the wet spinning of PAN fiber
journal, January 2007

Carbon nanotube reinforced small diameter polyacrylonitrile based carbon fiber
journal, March 2009

Graphene-based composite materials
journal, July 2006

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

Chemical and Thermal Investigations of Electrospun Polyacrylonitrile Nanofibers Incorporated with Various Nanoscale Inclusions
journal, July 2017

Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
journal, April 2004

Study on the Coagulation Mechanism of Wet-Spinning PAN Fibers
journal, September 2006

Structure-directing effect of single crystal graphene film on polymer carbonization and graphitization
journal, January 2019

Graphene Nanoribbons as an Advanced Precursor for Making Carbon Fiber
journal, January 2013

Graphene-Based Fibers: A Review
journal, August 2015

Fabrication and Properties of Carbon Fibers
journal, December 2009

Stabilization and carbonization of gel spun polyacrylonitrile/single wall carbon nanotube composite fibers
journal, June 2007

Interfacially reinforced carbon fiber/epoxy composite laminates via in-situ synthesized graphitic carbon nitride (g-C3N4)
journal, February 2019

Wet‐spinning and carbonization of graphene/PAN‐based fibers: Toward improving the properties of carbon fibers
journal, May 2019

Understanding the Stabilization of Liquid-Phase-Exfoliated Graphene in Polar Solvents: Molecular Dynamics Simulations and Kinetic Theory of Colloid Aggregation
journal, October 2010

Influence of the content of polymer with different molecular weights in spinning solutions on properties of acrylic fibers
journal, January 1982

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

Carbon Fibers: Precursors, Manufacturing, and Properties
journal, May 2012

Preparation and characterization of pitch-based carbon fibers
journal, July 2009

Oriented and exfoliated single wall carbon nanotubes in polyacrylonitrile
journal, May 2006

The effect of processing on the structure and properties of carbon fibers
journal, January 1998

Polyacrylonitrile Fibers Containing Graphene Oxide Nanoribbons
journal, February 2015

Graphene-based composite materials
journal, July 2006

Preparation and Structural Properties of Electrospun PAN Nanofibers Reinforced With ZnS Nanoparticles
journal, October 2014

Fabrication and Properties of Carbon Fibers
journal, December 2009

Quantifying defects in graphene via Raman spectroscopy at different excitation energies
text, January 2011