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<p>This study investigates the evolution of the thermal and mechanical properties of epoxy resin (EP) composites reinforced with functionalized metal–organic framework (MOF) nanoparticles, specifically UiO-66-NH<sub>2</sub> and UiO-66-(OH)<sub>2</sub>, following thermal cycling. The interfacial reinforcement mechanisms of MOFs in EP were further elucidated by molecular dynamics simulations. The results show that, after undergoing 100, 200, and 300 thermal cycles, the properties of both UiO-66-NH<sub>2</sub>/EP and UiO-66-(OH)<sub>2</sub>/EP composites exhibit a monotonic decrease. Nevertheless, they display superior thermal and mechanical performance compared with neat EP, including lower mass loss rates, higher thermal decomposition temperatures, greater residual mass fractions, and enhanced tensile strength. Scanning electron microscopy and Fourier-transform infrared spectroscopy further confirmed that the incorporation of MOFs effectively delays interfacial degradation and inhibits matrix decomposition. Moreover, simulation results reveal that the interface between UiO-66-NH<sub>2</sub> and EP forms numerous covalent bonds via cross-linking reactions between amino and epoxy groups, resulting in a binding energy of approximately 5003&#xa0;kcal&#xa0;mol<sup>−1</sup>, which is higher than that of non-cross-linked amino and hydroxyl interfacial systems. In addition, the UiO-66-NH<sub>2</sub>/EP interface exhibits the lowest molecular mean square displacement and diffusion coefficient, indicating the highest interfacial compactness and the most restricted molecular chain mobility, thereby achieving the best reinforcement effect. This study elucidates the evolution and mechanisms of the thermal and mechanical properties of MOF/epoxy composites under thermal cycling, providing theoretical support for the design and engineering applications of aerospace materials under space service conditions.</p>

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Interfacial Strengthening of Epoxy Composites by Functionalized UiO-66 MOFs under Thermal Cycling

  • 期刊论文

  • 发表日期：

    2025年12月3日

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  • Shuai Ke,
  • Cui Luo,
  • Siliang He,
  • Bo Wang,
  • Wei Huang,
  • Hiroshi Nishikawa,
  • Kailin Pan

摘要

This study investigates the evolution of the thermal and mechanical properties of epoxy resin (EP) composites reinforced with functionalized metal–organic framework (MOF) nanoparticles, specifically UiO-66-NH2 and UiO-66-(OH)2, following thermal cycling. The interfacial reinforcement mechanisms of MOFs in EP were further elucidated by molecular dynamics simulations. The results show that, after undergoing 100, 200, and 300 thermal cycles, the properties of both UiO-66-NH2/EP and UiO-66-(OH)2/EP composites exhibit a monotonic decrease. Nevertheless, they display superior thermal and mechanical performance compared with neat EP, including lower mass loss rates, higher thermal decomposition temperatures, greater residual mass fractions, and enhanced tensile strength. Scanning electron microscopy and Fourier-transform infrared spectroscopy further confirmed that the incorporation of MOFs effectively delays interfacial degradation and inhibits matrix decomposition. Moreover, simulation results reveal that the interface between UiO-66-NH2 and EP forms numerous covalent bonds via cross-linking reactions between amino and epoxy groups, resulting in a binding energy of approximately 5003 kcal mol−1, which is higher than that of non-cross-linked amino and hydroxyl interfacial systems. In addition, the UiO-66-NH2/EP interface exhibits the lowest molecular mean square displacement and diffusion coefficient, indicating the highest interfacial compactness and the most restricted molecular chain mobility, thereby achieving the best reinforcement effect. This study elucidates the evolution and mechanisms of the thermal and mechanical properties of MOF/epoxy composites under thermal cycling, providing theoretical support for the design and engineering applications of aerospace materials under space service conditions.