Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Mao, Qian; Rajabpour, Siavash; Talkhoncheh, Mahdi Khajeh; Zhu, Jiadeng; Kowalik, Małgorzata; Duin, Adri C. T. van

doi:10.1039/d2nr00203e

Cited by 30 publications

(21 citation statements)

References 97 publications

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“…Three CNT/C composite model systems are built: (1) 0 wt % CNTs and 100 wt % oxidized PAN, (2) 20 wt % CNTs and 80 wt % oxidized PAN, and (3) 80 wt % CNTs and 20 wt % oxidized PAN. For all simulations, we applied the ReaxFF C/H/O/N-2019 parameter set developed by Kowalik et al, where the carbon parameters are taken from Srinivasan et al, suitable for graphene as well as for C/H/O/N-based polymer carbonization simulations, and are successfully applied to other systems with C/H/O/N chemistry. ,− A more detailed description of the ReaxFF method can be found elsewhere. ,,, The CNT is double-walled with the inner wall having a chiral index of (13, 13) and the outer one having (17, 17). The radii of inner and outer CNTs are ∼8.9 and ∼12.0 Å, respectively, which are much smaller than the real CNTs due to the size limitation of the simulation system.…”

Section: Methodsmentioning

confidence: 99%

Joint Theoretical and Experimental Study of Stress Graphitization in Aligned Carbon Nanotube/Carbon Matrix Composites

Zhang

Kowalik

Mao

et al. 2023

ACS Appl. Mater. Interfaces

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Stress graphitization is a unique phenomenon at the carbon nanotube (CNT)–matrix interfaces in CNT/carbon matrix (CNT/C) composites. A lack of fundamental atomistic understanding of its evolution mechanisms and a gap between the theoretical and experimental research have hindered the pursuit of utilizing this phenomenon for producing ultrahigh-performance CNT/C composites. Here, we performed reactive molecular dynamics simulations along with an experimental study to explore stress graphitization mechanisms of a CNT/polyacrylonitrile (PAN)-based carbon matrix composite. Different CNT contents in the composite were considered, while the nanotube alignment was controlled in one direction in the simulations. We observe that the system with a higher CNT content exhibits higher localized stress concentration in the periphery of CNTs, causing alignment of the nitrile groups in the PAN matrix along the CNTs, which subsequently results in preferential dehydrogenation and clustering of carbon rings and eventually graphitization of the PAN matrix when carbonized at 1500 K. These simulation results have been validated by experimentally produced CNT/PAN-based carbon matrix composite films, with transmission electron microscopy images showing the formation of additional graphitic layers converted by the PAN matrix around CNTs, where 82 and 144% improvements of the tensile strength and Young’s modulus are achieved, respectively. The presented atomistic details of stress graphitization can provide guidance for further optimizing CNT–matrix interfaces in a more predictive and controllable way for the development of novel CNT/C composites with high performance.

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Section: Methodsmentioning

confidence: 99%

Joint Theoretical and Experimental Study of Stress Graphitization in Aligned Carbon Nanotube/Carbon Matrix Composites

Zhang

Kowalik

Mao

et al. 2023

ACS Appl. Mater. Interfaces

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“…Only after the stabilization step can the fibers be heated to the carbonization temperature (1000–2500 °C) under an inert atmosphere. − Stabilization is the most expensive and time-consuming step in the conversion of PAN fibers into CFs. Reducing the cyclization reaction potential, i.e., reducing the temperature of the cyclization reaction, has been one of the main objectives of the CF preparation process. − …”

Section: Introductionmentioning

confidence: 99%

Hydrazine Hydrate-Initiated GO/PAN Composite Fiber Cyclization Reaction to Achieve Chemical Stabilization of PAN

Sun,

Zhou,

Pan

et al. 2023

ACS Sustainable Chem. Eng.

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The traditional carbon fiber (CF) stabilization process includes a long heating process that consumes an enormous amount of energy. Designing a room-temperature chemical stabilization method would make the production of CFs more cost-effective and energy-saving. Herein, density functional theory (DFT) at the level of Becke3LYP (B3LYP) coupled with ab initio molecular dynamics (AIMD) simulations was applied to determine the possibility of chemical stabilization. The simulation result showed that graphene oxide/polyacrylonitrile (GO/PAN) composite fibers could achieve a stabilization reaction barrier as low as 3.76 kcal/mol when treated with hydrazine hydrate. Subsequently, the GO/PAN composite fibers were prepared by using a wet spinning method and treated with hydrazine hydrate. The powder X-ray diffraction, Raman spectroscopy, Fourier-transform infrared spectroscopy, and differential scanning calorimetry results confirmed that the fibers were chemically stabilized. This room-temperature chemical stabilization method can considerably improve the CF preparation efficiency and effectively reduce the energy consumption.

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“…Acrylic fiber, also known as polyacrylonitrile fiber, is a synthetic fiber made from an acrylonitrile copolymer of polyacrylonitrile. , Polyacrylonitrile (PAN) is a synthetic organic polymer resin with excellent oxidation resistance, which has been evaluated in various applications such as textile nanofibers and high-quality carbon fibers. − Moreover, the nitrile group (CN) in the polyacrylonitrile polymer chain is a typical electron-withdrawing group with high electrochemical stability, making the PAN polymer an ideal candidate for preparing solid-state electrolytes. , The advantages of PAN-based solid electrolytes include high ionic conductivity, good thermal stability, a large electrochemical stability window, and excellent compatibility with Li electrodes. , However, the development of PAN-based electrospinning nanofibers is limited by the high cost and nonrenewable characteristics of PAN. Thus, developing low-cost and environment-friendly electrospinning nanofiber materials with excellent mechanical and electrochemical properties is of great interest. − The main components of acrylic fiber and PAN are the same, but the cost of acrylic fiber is relatively low, , which makes the application of acrylic fibers in energy storage devices quite feasible.…”

Section: Introductionmentioning

confidence: 99%

A Three-Dimensional Fiber-Network-Reinforced Composite Solid-State Electrolyte from Waste Acrylic Fibers for Flexible All-Solid-State Lithium Metal Batteries

Chen

Pan

Zhang

et al. 2023

ACS Appl. Mater. Interfaces

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The large amount of waste chemical fiber textiles that exists has posed pressure on the sustainable development of the natural environment and of society. Therefore, it is of great importance to increase the added value of waste chemical fiber textiles and expand their applications in other fields. Herein, acrylic yarn from waste clothing is used as the raw material to construct a three-dimensional (3D) acrylic-based ceramic composite nanofiber solid electrolyte. The electrochemical properties of batteries based on this solid electrolyte are also investigated. We found that the fabricated composite electrolyte has good performance in lithium ion conduction and electrochemical stability because of its 3D acrylic-based ceramic composite fiber framework. The introduction of this composite electrolyte to a lithium symmetric battery enabled the battery to circulate stably for 2350 h at 50 °C without short-circuiting. In addition, all-solid-state batteries using a LiFePO4 cathode exhibited high reversible capacity. Lastly, a flexible lithium metal pouch battery was able to operate safely and stably under extreme conditions. This work demonstrates a strategy for upcycling waste textiles into ion-conducting polymers for energy storage applications.

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Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Abstract: Blending polyacrylonitrile (PAN) with plastic wastes and bio-based polymers provides a convenient and inexpensive method to realize cost-effective carbon fiber (CF) precursors. In this work, PAN-based blend precursors are investigated...

Cited by 30 publications

References 97 publications

Joint Theoretical and Experimental Study of Stress Graphitization in Aligned Carbon Nanotube/Carbon Matrix Composites

Joint Theoretical and Experimental Study of Stress Graphitization in Aligned Carbon Nanotube/Carbon Matrix Composites

Hydrazine Hydrate-Initiated GO/PAN Composite Fiber Cyclization Reaction to Achieve Chemical Stabilization of PAN

A Three-Dimensional Fiber-Network-Reinforced Composite Solid-State Electrolyte from Waste Acrylic Fibers for Flexible All-Solid-State Lithium Metal Batteries

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