TY - JOUR
T1 - Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers
T2 - A combined ReaxFF molecular dynamics and experimental study
AU - Rajabpour, Siavash
AU - Mao, Qian
AU - Gao, Zan
AU - Khajeh Talkhoncheh, Mahdi
AU - Zhu, Jiadeng
AU - Schwab, Yosyp
AU - Kowalik, Malgorzata
AU - Li, Xiaodong
AU - van Duin, Adri C.T.
N1 - Funding Information:
We gratefully acknowledge the support from the U.S. Department of Energy (DOE) , Vehicle Technologies office, under contract number DE-EE0008195 .
Publisher Copyright:
© 2020 Elsevier Ltd
PY - 2021/4/15
Y1 - 2021/4/15
N2 - Graphene inclusion in a polymer matrix is a promising route to significantly enhance the mechanical properties of low-grade carbon fibers (CFs). Using ReaxFF molecular dynamics simulation, the atomistic mechanism leading to this enhancement is investigated. We demonstrate that the graphene edges along with the nitrogen and oxygen functional groups play a catalytic role and act as seeds to expedite alignment of the all-carbon rings, which are starting sites for the growth of graphitic structures. To examine the role of this proposed mechanism that enhances the graphitic structure of PAN/graphene CFs, we discuss the experimental results wherein the PAN/graphene CFs carbonized at 1250 °C demonstrate 91% (from 632 to 1207 MPa) increase in strength and 101% (from 88 to 177 GPa) enhancement in Young's modulus compared to PAN-based CFs carbonized at 1500 °C. These enhanced mechanical properties of low-grade carbon fibers achieved via graphene inclusion at decreased carbonization temperature provide a means to realize both energy savings and cost reduction.
AB - Graphene inclusion in a polymer matrix is a promising route to significantly enhance the mechanical properties of low-grade carbon fibers (CFs). Using ReaxFF molecular dynamics simulation, the atomistic mechanism leading to this enhancement is investigated. We demonstrate that the graphene edges along with the nitrogen and oxygen functional groups play a catalytic role and act as seeds to expedite alignment of the all-carbon rings, which are starting sites for the growth of graphitic structures. To examine the role of this proposed mechanism that enhances the graphitic structure of PAN/graphene CFs, we discuss the experimental results wherein the PAN/graphene CFs carbonized at 1250 °C demonstrate 91% (from 632 to 1207 MPa) increase in strength and 101% (from 88 to 177 GPa) enhancement in Young's modulus compared to PAN-based CFs carbonized at 1500 °C. These enhanced mechanical properties of low-grade carbon fibers achieved via graphene inclusion at decreased carbonization temperature provide a means to realize both energy savings and cost reduction.
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U2 - 10.1016/j.carbon.2020.12.038
DO - 10.1016/j.carbon.2020.12.038
M3 - Article
AN - SCOPUS:85098221617
SN - 0008-6223
VL - 174
SP - 345
EP - 356
JO - Carbon
JF - Carbon
ER -