Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study

Rajabpour, Siavash; Mao, Qian; Gao, Zan; Talkhoncheh, Mahdi Khajeh; Zhu, Jiadeng; Schwab, Yosyp; Kowalik, Małgorzata; Li, Xiaodong; Duin, Adri C. T. van

doi:10.1016/j.carbon.2020.12.038

Cited by 65 publications

(44 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As shown in Figure 5 , the representative peaks at 1350 cm −1 and 1610 cm −1 corresponding to the graphitic (G) bands and defect (D) were observed in all samples. The G band is related to sequential graphite structures with intra-layer vibrations of sp 2 -bonded carbon atoms, and D band is associated with disordered and defective graphite [ 39 , 40 , 41 ]. The intensity ratios of the G and D peaks (I G /I D ), which are listed in Table 2 , can be used to determine the number of graphitic structures.…”

Section: Resultsmentioning

confidence: 99%

Carbon Papers from Tall Goldenrod Cellulose Fibers and Carbon Nanotubes for Application as Electromagnetic Interference Shielding Materials

et al. 2022

View full text Add to dashboard Cite

To transform tall goldenrods, which are invasive alien plant that destroy the ecosystem of South Korea, into useful materials, cellulose fibers isolated from tall goldenrods are applied as EMI shielding materials in this study. The obtained cellulose fibers were blended with CNTs, which were used as additives, to improve the electrical conductivity. TGCF/CNT papers prepared using a facile paper manufacturing process with various weight percent ratios and thickness were carbonized at high temperatures and investigated as EMI shielding materials. The increase in the carbonization temperature, thickness, and CNT content enhanced the electrical conductivity and EMI SE of TGCF/CNT carbon papers. TGCF/CNT-15 papers, with approximately 4.5 mm of thickness, carbonized at 1300 °C exhibited the highest electrical conductivity of 6.35 S cm−1, indicating an EMI SE of approximately 62 dB at 1.6 GHz of the low frequency band. Additionally, the obtained TGCF/CNT carbon papers were flexible and could be bent and wound without breaking.

show abstract

Section: Resultsmentioning

confidence: 99%

Carbon Papers from Tall Goldenrod Cellulose Fibers and Carbon Nanotubes for Application as Electromagnetic Interference Shielding Materials

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Several atomistic approaches and computational tools were used to generate 2D and 3D microstructures of CF. The simulations range from surface studies with simplified graphene layers [20][21][22] and graphite blocks annealing [23] to complex precursor and reactive simulations [24,25] for the analysis of CF chemistry and mechanical properties. Therefore, an MD simulation (See Section 2.2.1) was used to model the range of CF microstructures with varied degrees of graphitic region.…”

Section: Modelmentioning

confidence: 99%

A Molecular Dynamics Study of the Stability and Mechanical Properties of a Nano-Engineered Fuzzy Carbon Fiber Composite

2022

View full text Add to dashboard Cite

Carbon fiber-reinforced polymer composites are used in various applications, and the interface of fibers and polymer is critical to the composites’ structural properties. We have investigated the impact of introducing different carbon nanotube loadings to the surfaces of carbon fibers and characterized the interfacial properties by molecular dynamics simulations. The carbon fiber (CF) surface structure was explicitly modeled to replicate the graphite crystallites’ interior consisting of turbostratic interconnected graphene multilayers. Then, single-walled carbon nanotubes and polypropylene chains were packed with the modeled CFs to construct a nano-engineered “fuzzy” CF composite. The mechanical properties of the CF models were calculated through uniaxial tensile simulations. Finally, the strength to peel the polypropylene from the nano-engineered CFs and interfacial energy were calculated. The interfacial strength and energy results indicate that a higher concentration of single-walled carbon nanotubes improves the interfacial properties.

show abstract

“…Related simulations for double-walled nanotubes and graphene within graphitizing PAN showed that the alignment between the template surface and newly formed all-carbon rings improves continuously during the carbonization process by providing a stable sp 2 basal surface [21]. MD simulation trajectories have also revealed that graphene surface carbon atoms are relatively inactive and do not form bonds with the polymer matrix, even at high temperatures, due to their conjugated sp 2 electronic configuration [20,22]. Instead, C-H bonds at the graphene edges break and the undercoordinated carbon atoms at the graphene edges then form bonds with PAN chains.…”

Section: Introductionmentioning

confidence: 99%

Carbon Composites—Graphene-Oxide-Catalyzed Sugar Graphitization

Singh

Wal

2022

View full text Add to dashboard Cite

Utilization of biopolymers to form graphitic carbons is challenged by their high oxygen content and resulting curved and defective carbon lamellae upon high-temperature heat-treatment. Two composites, one with graphene-oxide (GO) and the other with reduced graphene-oxide (rGO) as fillers, respectively, in a matrix of sugar, each for the same added 2.5 wt.%, exhibited different degrees of graphitization compared to pure sugar on its own. Reactive oxygen groups on GO contribute to reactive templating and crystallite formation. Under high-temperature heat-treatment, sugar, a well-known non-graphitizing precursor, is converted to graphitic carbon in the presence of GO. Possessing fewer oxygen groups, rGO forms two phases in the sugar matrix—a non-graphitic phase and a graphitic phase. The latter is attributed to the remaining oxygen on the rGO.

show abstract

Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study

Cited by 65 publications

References 55 publications

Carbon Papers from Tall Goldenrod Cellulose Fibers and Carbon Nanotubes for Application as Electromagnetic Interference Shielding Materials

Carbon Papers from Tall Goldenrod Cellulose Fibers and Carbon Nanotubes for Application as Electromagnetic Interference Shielding Materials

A Molecular Dynamics Study of the Stability and Mechanical Properties of a Nano-Engineered Fuzzy Carbon Fiber Composite

Carbon Composites—Graphene-Oxide-Catalyzed Sugar Graphitization

Contact Info

Product

Resources

About