Understanding the enhancement mechanisms of thermal ablation resistance of CNT/epoxy nanocomposites: A molecular dynamics simulation

IF 8.1 2区材料科学 Q1 ENGINEERING, MANUFACTURING

Composites Part A: Applied Science and Manufacturing Pub Date : 2025-05-17 DOI:10.1016/j.compositesa.2025.109034

Jihun Lee, Gyu Hee Lee, Haolin Wang, Hyunseong Shin

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Abstract

Experimental studies have confirmed that composites reinforced with carbon nanotubes (CNTs) exhibit superior ablation resistance. However, theoretical studies on the microscopic mechanisms responsible for improvement in the ablation resistance of composites are insufficient. These theoretical studies are essential for elucidating the microscopic mechanisms and enabling effective investigations of the ablation resistance enhancement of composites. In this study, molecular dynamics (MD) simulations were performed using a reactive force field (ReaxFF) to evaluate the ablation resistance enhancement of CNT/epoxy nanocomposites. Specifically, the ablation resistance of the nanocomposites was evaluated based on the orientation of the CNT, and the microscopic mechanisms governing the ablation resistance of the CNT/epoxy nanocomposites were investigated. Notably, computational analysis revealed that the relatively dense interphase plays a pivotal role in enhancing the ablation resistance of CNT/epoxy nanocomposites. The microscopic mechanisms investigated in this study are expected to provide valuable insights for improving the ablation resistance of CNT/epoxy nanocomposites.

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CNT/环氧纳米复合材料抗热烧蚀增强机理的分子动力学模拟

实验研究证实，碳纳米管增强复合材料具有优异的抗烧蚀性能。然而，对提高复合材料抗烧蚀性能的微观机理的理论研究还很缺乏。这些理论研究对于阐明复合材料抗烧蚀增强的微观机理和有效研究复合材料的抗烧蚀增强具有重要意义。在这项研究中，使用反应力场（ReaxFF）进行分子动力学（MD）模拟来评估CNT/环氧纳米复合材料的抗烧蚀增强。具体来说，基于碳纳米管的取向评价了纳米复合材料的抗烧蚀性能，并研究了控制碳纳米管/环氧纳米复合材料抗烧蚀性能的微观机制。值得注意的是，计算分析表明，相对致密的界面相对提高CNT/环氧纳米复合材料的抗烧蚀性能起着关键作用。本研究的微观机理有望为提高碳纳米管/环氧树脂纳米复合材料的抗烧蚀性提供有价值的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Composites Part A: Applied Science and Manufacturing 工程技术-材料科学：复合

CiteScore

15.20

自引率

5.70%

发文量

492

审稿时长

30 days

期刊介绍： Composites Part A: Applied Science and Manufacturing is a comprehensive journal that publishes original research papers, review articles, case studies, short communications, and letters covering various aspects of composite materials science and technology. This includes fibrous and particulate reinforcements in polymeric, metallic, and ceramic matrices, as well as 'natural' composites like wood and biological materials. The journal addresses topics such as properties, design, and manufacture of reinforcing fibers and particles, novel architectures and concepts, multifunctional composites, advancements in fabrication and processing, manufacturing science, process modeling, experimental mechanics, microstructural characterization, interfaces, prediction and measurement of mechanical, physical, and chemical behavior, and performance in service. Additionally, articles on economic and commercial aspects, design, and case studies are welcomed. All submissions undergo rigorous peer review to ensure they contribute significantly and innovatively, maintaining high standards for content and presentation. The editorial team aims to expedite the review process for prompt publication.