3D Molecular Dynamics/Finite Element Simulation of Carbon Nanotubes-Reinforced Polymer Composites

摘要

A simulation of the mechanical behavior of a carnon nanotubes-reinforced polymeric composite, based on Flory's statistical segment approach, is presented. The material is modeled at the micro and nano levels. Interactions between molecules are Morse-like potentials, as well as Van der Walls forces. Traditional simulations involve Molecular Dynamics by solving Newton's equations of motion, Instead, we apply here a finite element approach, involving nonlinear elements to take into account the potential interactions. Amorphous polymer chains are represented by statistical segments, in which several repeating units of a chain are treated as single and independent components. This model allows the simulation at a large scale as compared to those using the unit-atom model or those performed at the atomistic level.