Multi-scale Modeling and Simulation of Fibrous Nano- and Bio- Materials

A multi-scale approach for simulating fibrous materials was established and its applications in modeling nano and biomaterials were presented. Specifically, a Virtual Particle Cluster (VPC) model was established to bridge the gap between the coarse grained molecular dynamics and continuum simulations of carbon nanotubes (CNTs). Contact algorithm was developed so that the VPC model was capable of treating multiple CNT rods. Robustness of the VPC model was illustrated by comparing the results of several benchmark problems with coarse grained molecule dynamics (CGMD) method. To extend the VPC model to biomaterial such as collagen fibrils, deformation mechanisms of the interfibrillar interface in bone at nanoscale was first studied to understand the mechanical behaviors of collagen interfibrillar interface. Based on the VPC rod model and the study of bone interface, a cohesive VPC model was proposed to capture the mechanical responses of collagen fibril bundle at mesoscale.