The study on durability of carbon fiber reinforced plastics (CFRP) in complex environments is critical because of its wide applications. Herein, mechanical behavior of carbon fiber reinforced epoxy composites in the fatigue process were investigated under different humidity via molecular dynamics (MD) simulation method. Transversely isotropic atom based models were established to simulate the structure of CFRP at the atomistic level. Owing to the weak performance in vertical fiber direction, mechanical behavior in a 90° orientation was investigated. Mean stress and energy were both employed to describe the evolution of mechanical performance while mean squared displacement (MSD), radius of gyration (Rg), and free volume were performed to describe the evolution of structural change during the fatigue process. The results show that the humidity led to a weakened interfacial adhesive performance. Free volume became larger under cyclic load, which caused the water molecules to diffuse into the inside of epoxy resin. The distance between the matrix and fiber became larger in the dry system while it reduced because of the diffusion of water molecules in wet system. The rate of performance degradation decreased with the increase in humidity because of poor initial performance at high humidity.
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