Coupled Molecular Dynamics and Micromechanical Study of Interphase Effects in CNT-Reinforced Nanocomposites Considering RVE Aspect Ratio

The interphase influence on the effective elastic properties of carbon nanotube (CNT)-reinforced polymer nanocomposites using a molecular dynamics (MD)-coupled micromechanical model was investigated. The model is based on a representative volume element (RVE) and incorporates the effect of the RVE aspect ratio in the analytical three-phase Mori–Tanaka method. MD simulations were employed to determine the effective elastic properties of the nanocomposite constituents (CNT, polymer, and interphase) required for the model. The interphase influence was analyzed at different CNT parameters (volume fraction and aspect ratio) and interphase parameters (thickness and stiffness). Finite element analysis was also carried out for the three-phase RVEs of these composites, and the results were compared with the micromechanical predictions. By incorporating the effects of the interphase, CNT aspect ratio, and CNT orientation into the micromechanical model, it reliably produces results consistent with available experimental data.