Multiscale simulation of polymer nano-composites (PNC) using molecular dynamics (MD) and generalized interpolation material point method (GIMP)
Recent mechanical characterization experiments with pultruded E-Glass / polypropylene (PP) and compression molded E-Glass/Nylon-6 composite samples with 3-4 weight% nanoclay and baseline polymer (polymer without nanoclay) confirmed significant improvements in compressive strength (~122%) and shear strength (~60%) in the nanoclay modified nanocomposites, in comparison with baseline properties. Uniaxial tensile tests showed a small increase in tensile strength (~3.4%) with 3 wt% nanoclay loading. While the synergistic reinforcing influence of nanoparticle reinforcement is obvious, a simple rule-of-mixtures approach fails to quantify the dramatic increase in mechanical properties. Consequently, there is an immediate need to investigate and understand the mechanisms at the nanoscale that are responsible for such unprecedented strength enhancements. In this work, an innovative and effective method to model nano-structured components in a thermoplastic polymer matrix is proposed. Effort will be directed towards finding fundamental answers to the reasons for significant changes in mechanical properties of nanoparticle-reinforced thermoplastic composites. This research ensues a multiscale modeling approach in which (a) a concurrent simulations scheme is developed to visualize atomistic behavior of polymer molecules as a function of continuum scale loading conditions and (b) a novel nanoscale damage mechanics model is proposed to capture the constitutive behavior of polymer nano composites (PNC). The proposed research will contribute towards the understanding of advanced nanostructured composite materials, which should subsequently benefit the composites manufacturing industry.