A Polymer-physics-based Multiscale Modeling Approach for Inhomogeneous Deformation of Polymeric Nanocomposites

Abstract

This research provides a methodology that bridges macroscale and nanoscale deformation mechanisms; experiment and molecular dynamics (MD) simulation, respectively. The homogenous deformation assumption that has been extensively accepted in MD simulation researches is in fact, not correct when it comes to plastic deformation. By considering the inhomogeneous deformation scheme in plastic deformation, we suggest a postulation that the MD tensile simulation using a nanoscale RUC can represent a crazing region in a macro specimen. Under the postulation, the ductile-brittle transition is captured at MD simulation and experiment where the two different strain rates match each other in macroscale and nanoscale. If our postulation comes out to be true, it will lead to putting a new cornerstone that bridges different timescales between MD simulations and experiments.