High-temperature oxidation of carbon fiber and char by molecular dynamics simulation

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

doi:10.1016/j.carbon.2021.09.038

Cited by 19 publications

(11 citation statements)

References 34 publications

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“…Overlooking the literature of the last decades, another point emerges readily: the variety of used oxidant. It is indeed possible to find studies of carbon oxidation with molecular oxygen, eventually from wet and dry air,[ 67 , 71 , 107 , 108 ] atomic oxygen,[ 109 , 110 , 111 , 112 ] steam, [113] and CO 2. [ 66 , 114 , 115 , 116 ] For each oxidant, the total pressure, [117] oxidant partial pressure [118] and temperature range has been varied in a broad range.…”

Section: Carbon Combustion: a Lever Of (R)evolutions – The Reaction I...mentioning

confidence: 99%

An Introduction to the Combustion of Carbon Materials

Picheau

Amar

Derré

et al. 2022

Chemistry A European J

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Combustion is arguably as old as homo sapiens ability to observe and use fire. Despite the long tradition of using carbon combustion for energy production, this reaction is still not fully understood. This can be related to several facts that are intertwined and complicate the investigation, such as the large variety of possible carbon structures, the actual surface structure, porosity, the solid-gas nature of this reaction, diffusion limitation and fundamental reaction steps. In this review, a brief history of carbon combustion science is given, followed by a detailed discussion of the most important aspects of carbon combustion. Special attention is given to limitations for example diffusion. In carbon combustion, kinetic control can rarely be observed. The literature of the fundamental reaction steps actually occurring on the carbon framework is reviewed and it becomes apparent that the reaction is occurring primarily on defects on the basal plane. Thus, the reaction between oxygen and carbon may be used as an analytical tool to provide further insights into novel materials, for example synthetic carbon materials, fibres and graphene type materials. Mastering the combustion reaction in all its complexity may prove to be very valuable in the future.

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Section: Carbon Combustion: a Lever Of (R)evolutions – The Reaction I...mentioning

confidence: 99%

An Introduction to the Combustion of Carbon Materials

Picheau

Amar

Derré

et al. 2022

Chemistry A European J

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“…28,29 The component interface provides information on the contribution of each component to the interface (molecular dynamics simulations, MD). 30 And the large system interface explores the interfacial stress transfer and component contribution of the system (pull-out simulations). 31 In addition, pull-out simulations can yield stress transfer behavior and energy changes at the material interface.…”

Section: ■ Introductionmentioning

confidence: 99%

Deterioration Effects of Oxidative Aging on Graphene-Asphalt Nanocomposite Interfaces: Multiscale Modeling

Yang

2023

Langmuir

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The purpose of this study is to explore the mechanism of interfacial degradation of graphene-asphalt nanocomposites by oxidative aging and to explain the principle of reduced cracking resistance. In this study, density functional theory (DFT), molecular dynamics (MD) simulation, atomic force microscopy (AFM), Fourier transform infrared (FTIR) spectroscopy, and linear amplitude scanning test (LAS) were used to quantify the effect of oxidative aging on the interfacial degradation of graphene-asphalt nanocomposites with different scales, and the coupling mechanism between scales was systematically analyzed. The results show that interfacial degradation is a complex multiscale coupling behavior. Oxidative aging reduced the fatigue life (N f ) of graphene-asphalt nanocomposites by 8.6% due to a 63.9% reduction in shear barriers and a 14.2% reduction in energy barriers at the molecular interface. Furthermore, oxidative aging enhanced the intermolecular interactions and compatibility of the graphene-asphalt molecules. The interfacial interaction of aged graphene-asphalt nanocomposites is mainly van der Waals force. Graphene-aged aromatics and graphene-aged saturates were the most compatible interfaces, and there was typical benzene ring stacking between graphene and aged aromatic 2. Aged aromatics and aged saturates are the main promoters of interfacial strength and stress transfer, while aged asphaltenes and aged resins sometimes play a weakening role, as verified by the AFM. In addition, DFT calculations show that there is no chemical reaction between graphene and aged asphalt molecules, which is consistent with the FTIR results. This study provides a theoretical basis for the development of targeted antiaging and anticracking technologies for asphalt-based materials.

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“…[16] However, the inert long molecular chain structure of PEEK makes it difficult to form chemical bonds with CF, so a continuous interface between PEEK and CF cannot be formed. To improve the interfacial properties between CF and PEEK, several studies have been conducted on the surface modification techniques of CF, such as oxidation, [17] plasma, [18] surface sizing, [19,20] vapour deposition, [21] in situ self-assembly, [22] and chemical grafting. [7] Through these methods, enough polar functional groups are introduced on the surface of CF to improve its surface energy and form a transition layer at the interface of composite materials.…”

Section: Introductionmentioning

confidence: 99%

Preparation of CF/PEEK Composites with High Mechanical Performance Using PEEK Derivatives as the Sizing Agent

Ren

Zhu

Zhang³

et al. 2022

Macromol. Rapid Commun.

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Owing to their excellent physical and chemical properties, the carbon fibre reinforced poly(ether‐ether‐ketone) composites (CF/PEEK) are widely used in aerospace applications such as rockets, missiles, and high‐speed vehicles. However, both carbon fibre (CF) and poly(ether‐ether‐ketone) (PEEK) have inert molecular chain structures, which seriously affect the interfacial properties of CF/PEEK composites. In this study, to improve the properties of CF/PEEK composites, carboxylated PEEK (PEEK‐COOH) with different carboxylation degrees is synthesized as the sizing agent by a “two‐step” method. Then, the activated CF surface is coated by PEEK‐COOH sizing layers with different functionalization degrees to prepare the CF/PEEK composites. The results show that the interfacial properties of CF/PEEK composites are improved after applying the sizing agent. When the carboxylation degree of PEEK‐COOH is 19.61%, the flexural strength, flexural modulus, and interlaminar shear strength (ILSS) of CF/PEEK composites reach 489.34 MPa, 25.387 GPa, and 81.3 MPa, respectively. In addition, the use of PEEK‐COOH sizing agents can form an excellent transition layer between CF and PEEK, creating an efficient stress transfer system and facilitating an even stress distribution between CF and PEEK. Furthermore, the main mechanism of material fracture changes from CF debonding to CF and resin fracture.

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High-temperature oxidation of carbon fiber and char by molecular dynamics simulation

Cited by 19 publications

References 34 publications

An Introduction to the Combustion of Carbon Materials

An Introduction to the Combustion of Carbon Materials

Deterioration Effects of Oxidative Aging on Graphene-Asphalt Nanocomposite Interfaces: Multiscale Modeling

Preparation of CF/PEEK Composites with High Mechanical Performance Using PEEK Derivatives as the Sizing Agent

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