Generation and characterization of an improved carbon fiber model by molecular dynamics

Shi, Linyuan; Sessim, Marina; Tonks, Michael; Phillpot, Simon R.

doi:10.1016/j.carbon.2020.11.011

Cited by 25 publications

(20 citation statements)

References 43 publications

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“…The atomic structure of the cross section is similar to that observed in high-resolution transmission electron microscopy (HRTEM) images of PAN-based carbon fibers [19]. It also resembles the quasi-twodimensional structures generated in combined kinetic Monte Carlo and MD simulations [26,32,33], where perfect alignment of graphene sheets along the fiber axis is enforced by the combination of small sizes of the computational cells and periodic boundary condition applied along the fiber axis. In contrast to these studies, the structure of the core of the CNF is fully three-dimensional and features a complex interconnected arrangement of curled graphene sheets fused together with amorphous regions (see Fig.…”

Section: Generation Of the Model Carbon Nanofiberssupporting

confidence: 60%

“…The mechanical properties of CNFs with and without the graphitic skin layer are investigated in this study using large-scale molecular dynamics (MD) simulations. This computational technique has been successfully applied to analysis of chemical reactions leading to the formation of carbon fiber microstructure from molecular precursors [25][26][27][28][29][30][31][32], oxidation of carbon fibers [33], as well as the elementary processes involved in mechanical deformation of carbon fibers [27,28,[34][35][36][37]. The high computational cost of MD simulations, however, prevents application of this technique for direct evaluation of the mechanical properties of fibers with heterogeneous microstructure, such as the ones of core-skin carbon fibers.…”

Section: Generation Of the Model Carbon Nanofibersmentioning

confidence: 99%

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Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

Joshi

Zhigilei

2021

J Mater Sci

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The effect of the core-skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core-skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young's modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core-skin interface. The computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core-skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.

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Section: Generation Of the Model Carbon Nanofiberssupporting

confidence: 60%

Section: Generation Of the Model Carbon Nanofibersmentioning

confidence: 99%

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

Joshi

Zhigilei

2021

J Mater Sci

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“…Molecular dynamics (MD) has been used to model the carbonization process (19)(20)(21) and, specifically, the microstructure (22) in PANbased CFs. In most of the recent modeling work, an idealized ladder structure was used to model the molecules (22)(23)(24), where the system was compressed to induce self-organization and generate CFs. Unlike the PAN-based CFs, the heterogeneity of the precursor pitch molecules because of its structure and chemical functionality makes it difficult to model pitch-based CFs, and most prior modeling work has made some assumptions regarding the initial molecular composition.…”

Section: Introductionmentioning

confidence: 99%

“…Senda et al (25) considered four initial pitch molecules: pyrene, triphenylene, fluorene, and 9-methylanthracene, while Jian et al (26) used several naphthalene-based systems. Such simplification of geometry, structure, and chemical composition in the CF precursors (22)(23)(24)(25)(26) can limit both the breadth of materials space and the predictive accuracy as well as the ability to compare one set of results to another.…”

Section: Introductionmentioning

confidence: 99%

Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers

et al. 2022

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Understanding and optimizing the key mechanisms used in the synthesis of pitch-based carbon fibers (CFs) are challenging, because unlike polyacrylonitrile-based CFs, the feedstock for pitch-based CFs is chemically heterogeneous, resulting in complex fabrication leading to inconsistency in the final properties. In this work, we use molecular dynamics simulations to explore the processing and chemical phase space through a framework of CF models to identify their effects on elastic performance. The results are in excellent agreement with experiments. We find that density, followed by alignment, and functionality of the molecular constituents dictate the CF mechanical properties more strongly than their size and shape. Last, we propose a previously unexplored fabrication route for high-modulus CFs. Unlike graphitization, this results in increased sp 3 fraction, achieved via generating high-density CFs. In addition, the high sp 3 fraction leads to the fabrication of CFs with isometric compressive and tensile moduli, enabling their potential applications for compressive loading.

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“…Owing to their unique performance, such as high strength, high temperature resistance, good flexibility, and lightweight, carbon fibers are widely used in aerospace and other high-tech equipment. Polyacrylonitrile-(PAN) based carbon fiber occupies 90% of the market [1][2][3][4], and the quality of the PAN precursor results in the final performance of the carbon fiber. However, the polarity between the cyano groups of the acrylonitrile homopolymer usually causes the gelation of the spinning solution and results in poor spinnability [5].…”

Section: Introductionmentioning

confidence: 99%

Preparation and Stabilization of High Molecular Weight Poly (acrylonitrile-co-2-methylenesuccinamic acid) for Carbon Fiber Precursor

Zhang

Dang

et al. 2021

Polymers

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Bifunctional comonomer 2-methylenesuccinamic acid (MLA) was designed and synthesized to prepare acrylonitrile copolymer P (AN-co-MLA) using mixed solvent polymerization as a carbon fiber precursor. The effect of monomer feed ratios on the structure and stabilization were characterized by elemental analysis (EA), Fourier transform infrared spectroscopy (FTIR), gel permeation chromatography (GPC), X-ray diffraction (XRD), proton nuclear magnetic (1H NMR), and differential scanning calorimetry (DSC) for the P (AN-co-MLA) copolymers. The results indicated that both the conversion and molecular weight of polymerization reduce gradually when the MLA content is increased in the feed and that bifunctional comonomer MLA possesses a larger reactivity ratio than acrylonitrile (AN). P (AN-co-MLA) shows improved stabilization compared to the PAN homopolymer and poly (acrylonitrile-acrylic acid-methacrylic acid) [P (AN-AA-MA)], showing features such as lower initiation temperature, smaller cyclic activation energy, wider exothermic peak, and a larger stabilization degree, which are due to the ionic cyclization reaction initiated by MLA, confirming that the as-prepared P (AN-co-MLA) is the potential precursor for high-performance carbon fiber.

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Generation and characterization of an improved carbon fiber model by molecular dynamics

Cited by 25 publications

References 43 publications

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers

Preparation and Stabilization of High Molecular Weight Poly (acrylonitrile-co-2-methylenesuccinamic acid) for Carbon Fiber Precursor

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