A methodology for determining the local mechanical properties of model atomistic glassy polymeric nanostructured materials

We propose a methodology for calculating the distribution of the mechanical properties in model atomistic polymer-based nanostructured systems. The use of atomistic simulations is key in unravelling the fundamental mechanical behavior of composite materials. Most simulations involving the mechanical properties of polymer nanocomposites (PNCs) concern their global (average) properties, which are typically extracted by applying macroscopic strain on the boundaries of the simulation box and calculating the total (global) stress by invoking the Virial formalism over all atoms within the simulation box; thus, extracting the pertinent mechanical properties from the corresponding stress-strain relation. However, in order to probe the distribution • Calculating the stress and strain per atom (or per particle) for nanostructured microscopic (here atomistic) model configurations, under an imposed applied deformation. • Averaging the local, per-atom defined, stress and strain on user-defined subdomains within the nanostructured model system. • Predicting the mechanical properties within the specific subdomains, focusing on polymer/solid interphases.