Multi-scale study of the mechanical response at carbon fiber/matrix interphase under moisture-saturated conditions: Insights from molecular dynamics and finite element simulations

IF 7.4 2区化学 Q1 POLYMER SCIENCE

Polymer Degradation and Stability Pub Date : 2025-09-15 DOI:10.1016/j.polymdegradstab.2025.111666

Wangdong Guan , Bin Luo , Zhaohui Wei , Haoyuan Suo , Hui Cheng , Yuan Li

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引用次数: 0

Abstract

The moisture‑saturated carbon fiber/matrix interphase exhibits intricate multi‑scale physical gradients that hinder the separation of its inherent properties from moisture‑driven behaviors, limiting direct insight and comprehensive mechanical characterization. To address this, a multi-scale numerical analytical method integrating molecular dynamics (MD) and finite element (FE) simulations was developed to investigate the degradation of mechanical properties and multi-scale damage mechanisms in carbon fiber/matrix interphase under moisture‑saturated conditions. The finite-thickness interphase was homogenized via an exponential gradient model incorporating moisture‑induced degradation coefficients from MD simulations. The critical cohesive element parameters were calibrated through a coupled experimental-computational approach, simultaneously validating the reliability of the analysis method. The results showed that moisture saturation reduced interphase debonding strength by 8.57 %. At the molecular scale, the weakening of non-bonded interactions alongside the strengthening of hydrogen bonding serves as the primary driving mechanism for strength degradation. Uncontrolled molecular slippage and enhanced diffusion of water molecules induced local debonding, which propagated along weak interfacial paths at the microscale and culminated in observable failure. This comprehensive methodology elucidates multi-scale moisture‑induced damage processes and will provide valuable guidance for designing more moisture‑resistant composites.

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湿饱和条件下碳纤维/基体界面力学响应的多尺度研究：来自分子动力学和有限元模拟的见解

湿气饱和碳纤维/基体界面表现出复杂的多尺度物理梯度，阻碍了其固有特性与湿气驱动行为的分离，限制了直接的洞察力和全面的力学表征。为了解决这一问题，开发了一种结合分子动力学（MD）和有限元（FE）模拟的多尺度数值分析方法，研究了水分饱和条件下碳纤维/基体界面的力学性能退化和多尺度损伤机制。有限厚度的界面相通过指数梯度模型均匀化，该模型结合了MD模拟的水分诱导降解系数。通过实验-计算耦合方法对关键黏合元素参数进行了标定，同时验证了分析方法的可靠性。结果表明，水分饱和使相间剥离强度降低8.57%。在分子尺度上，非键相互作用的减弱与氢键的增强是强度退化的主要驱动机制。不受控制的分子滑移和水分子扩散的增强导致局部脱粘，在微观尺度上沿着弱界面路径传播，最终导致可观察到的破坏。这种综合的方法阐明了多尺度湿气损伤过程，将为设计更耐湿气的复合材料提供有价值的指导。

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

Polymer Degradation and Stability 化学-高分子科学

CiteScore

10.10

自引率

10.20%

发文量

325

审稿时长

23 days

期刊介绍： Polymer Degradation and Stability deals with the degradation reactions and their control which are a major preoccupation of practitioners of the many and diverse aspects of modern polymer technology. Deteriorative reactions occur during processing, when polymers are subjected to heat, oxygen and mechanical stress, and during the useful life of the materials when oxygen and sunlight are the most important degradative agencies. In more specialised applications, degradation may be induced by high energy radiation, ozone, atmospheric pollutants, mechanical stress, biological action, hydrolysis and many other influences. The mechanisms of these reactions and stabilisation processes must be understood if the technology and application of polymers are to continue to advance. The reporting of investigations of this kind is therefore a major function of this journal. However there are also new developments in polymer technology in which degradation processes find positive applications. For example, photodegradable plastics are now available, the recycling of polymeric products will become increasingly important, degradation and combustion studies are involved in the definition of the fire hazards which are associated with polymeric materials and the microelectronics industry is vitally dependent upon polymer degradation in the manufacture of its circuitry. Polymer properties may also be improved by processes like curing and grafting, the chemistry of which can be closely related to that which causes physical deterioration in other circumstances.