Abstract This study addresses the multiscale modeling of hybrid composites composed of carbon fibers (CFs), carbon nanotubes (CNTs), and three different epoxy systems (di-, tri-, and tetra-functional resin epoxies). Molecular dynamics (MD) simulations are performed to predict the molecular-level interfacial and mechanical behavior of CNT embedded in epoxy. Micromechanics calculations are implemented to translate the molecular phenomena observed to predict the mechanical properties of CNT/epoxy composites with randomly oriented CNTs and CF/CNT/epoxy systems with aligned CFs and randomly oriented CNTs. The model is validated with experimental Young's modulus values for CNT/epoxy available in the literature. The results demonstrate that the tri- and tetra-functional resin epoxies demonstrate comparably high moduli over the di-functional resin for CNT concentrations up to 5 wt%. For higher CNT loadings, the tri-functional resin epoxy is predicted to outperform the other resins with respect to stiffness due to its strong interaction with CNTs and high bulk stiffness.

中文翻译：

---

碳纤维/碳纳米管/环氧树脂混合复合材料的多尺度建模：环氧树脂基质的比较

摘要 本研究涉及由碳纤维 (CF)、碳纳米管 (CNT) 和三种不同环氧树脂系统（二、三和四官能树脂环氧树脂）组成的混合复合材料的多尺度建模。进行分子动力学 (MD) 模拟以预测嵌入环氧树脂的 CNT 的分子级界面和机械行为。实施微观力学计算以转换观察到的分子现象，以预测具有随机取向的 CNT 的 CNT/环氧树脂复合材料和具有对齐的 CF 和随机取向的 CNT 的 CF/CNT/环氧树脂系统的机械性能。该模型通过文献中可用的 CNT/环氧树脂的实验杨氏模量值进行了验证。结果表明，对于高达 5wt% 的 CNT 浓度，三官能和四官能树脂环氧树脂表现出比双官能树脂更高的模量。对于更高的 CNT 负载，预计三官能树脂环氧树脂在刚度方面优于其他树脂，因为它与 CNT 的强相互作用和高体积刚度。