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Supplementary Materials for - Science Advances€¦ · 20.04.2020 · Fig. S2. TEM images of (A)...
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advances.sciencemag.org/cgi/content/full/6/17/eaaz4191/DC1
Supplementary Materials for
Graphene reinforced carbon fibers
Zan Gao, Jiadeng Zhu, Siavash Rajabpour, Kaushik Joshi, Małgorzata Kowalik, Brendan Croom, Yosyp Schwab,
Liwen Zhang, Clifton Bumgardner, Kenneth R. Brown, Diana Burden, James William Klett, Adri C. T. van Duin*, Leonid V. Zhigilei*, Xiaodong Li*
*Corresponding author. Email: [email protected] (A.C.T.v.D.); [email protected] (L.V.Z.); [email protected] (X.L.)
Published 24 April 2020, Sci. Adv. 6, eaaz4191 (2020)
DOI: 10.1126/sciadv.aaz4191
This PDF file includes:
Figs. S1 to S10 Table S1
Fig. S1. Photo images (A) and viscosity (B) of different PAN/graphene spinning dopes (Photo Credit:
Zan Gao, University of Virginia). (C) Amplified area of (B).
Fig. S2. TEM images of (A) pure PAN precursor fiber and (B) PAN/graphene-0.075 composite fiber
along the fiber axis. (C) XRD patterns of the precursor PAN, oxidized PAN, and carbonized PAN fibers.
(D) XRD patterns of the PAN/graphene composite fibers with different graphene concentrations.
Fig. S3. TGA tests of pure PAN and PAN/graphene-0.075 composite fibers in different atmospheres.
(A) TGA curve of the pure PAN and PAN/graphene-0.075 fibers, which were heated to 250 ℃ at a
heating rate of 5 ℃/min in air. (B) TGA curves of the pure PAN and PAN/graphene-0.075 composite
fibers held at the temperature of 250 ℃ for 2 h in air. (C) Programmed heating profile of the TGA test:
the temperature was first ramped up to 250 °C at a heating rate of 5 °C/min in air, and then kept at this
temperature for 2 h, finally the samples were heated up to 1000 °C at a heating rate of 5 °C/min under N2
gas protection. (D) TGA curves of the oxidized PAN and PAN/graphene-0.075 under N2 protection.
Fig. S4. Microstructure and mechanical properties of PAN/graphene precursor fibers. SEM images
of the PAN/graphene precursor fibers with different weight percentages of graphene, (A) 0.00 wt.%, (B)
0.01 wt.%, (C) 0.025 wt.%, (D) 0.05 wt.%, (E) 0.075 wt.% and (F) 0.1 wt.%, insert is the amplified area
of (F). Comparison of strength (G), Young’s modulus (H), and strain (I) of the as-spun PAN/graphene
fibers with different concentrations of graphene.
Fig. S5. Microstructure and mechanical properties of the oxidized PAN/graphene fibers. SEM
images of the oxidized PAN/graphene precursor fibers with different weight percentages of graphene, (A)
0.00 wt.%, (B) 0.01 wt.%, (C) 0.025 wt.%, (D) 0.05 wt.%, (E) 0.075 wt.% and (F) 0.1 wt.%. Comparison
of strength (G), Young’s modulus (H) and strain (I) of the oxidized PAN/graphene fibers with different
concentrations of graphene.
Fig. S6. Comparison of (A) strength, (B) Young’s modulus, and (C) strain of PAN and PAN/graphene-
0.075 fibers after each processing step.
Fig. S7. Production of (A) CO and (B) CO2 molecules through ReaxFF.
Fig. S8. Alignment comparison of the oxidized PAN and oxidized PAN/graphene precursor fibers
based on Herman’s orientation function.
Fig. S9. Construction of ReaxFF and MD simulation box. (A) Construction of the ReaxFF
simulation box. The oxidized PAN chain (a) and single layer graphene sheet (b) used for the simulation
system. (c) The simulation box with graphene inclusion into 32 chains of oxidized PAN matrix after
equilibration for 60 ps. (B) The construction of the MD simulation box. (a) PAN chain and infinitely long
graphene sheet used in constructing initial configuration. Graphene sheet is 41.9 nm long in x-direction,
4.8 nm long in y-direction and contains 8000 atoms. (b) Initial configuration of the PAN/graphene
structure (HOF = -0.052). The graphene sheet is placed in the xy-plane near z = 20 nm. The carbon,
nitrogen, and hydrogen atoms are shown by green, blue, and white spheres, respectively. Carbon atoms
that belong to graphene sheet are shown by bigger spheres. (c) Orientation distribution of ring normal that
belongs to PAN chains with respect to x- and z-axes.
Fig. S10. AFM images of the shear-exfoliated graphene nanosheets.
Table S1. Processing parameters of the wet-spinning of PAN/graphene composite fibers.
PAN/graphene composite fibers
Solid content concentration: 7.5 g/100 ml ((PAN + graphene)/DMSO)
Spinning flow rate: (5 μL/min)
Spool diameter (5
cm) Roller 1 Roller 2 Roller 3
Speed (rpm) 25 35 45
Total draw ratio (fiber
diameter/nozzle
diameter)
10