Size and shape matter! a multiscale molecular simulation approach to polymer nanocomposites

Abstract

Multiscale molecular modelling (MsM) techniques are applied in many fields of material science, but it is particularly important in the polymer field, due to the wide range of phenomena occurring at different scales which influence the ultimate properties of the materials. In this context, MsM plays a crucial role in the design of new materials whose properties are influenced by the structure at the nanoscale. In this work we present the application of a multiscale molecular modelling procedure to characterize a different set of polymer-based nanocomposites (PNCs) obtained with full/partial dispersion of different nanofillers in different polymeric matrices. This approach relies on a step-by step message-passing technique from atomistic to mesoscale to finite element level, and the calculated results are compared to available experimental evidence. In detail, 13 PNC systems have been studied by different molecular modelling methods, such as atomistic molecular mechanics and molecular dynamics, mesoscale dissipative particles dynamics, and macroscale finite element methods, and their mechanical, thermal and barrier properties have been predicted in agreement with the available experimental data.