Influence of representative volume element size on predicted elastic properties of polymer materials

Document Type


Publication Date



Molecular dynamics simulations and micromechanical modeling are used to predict the bulk-level Young's modulus of polycarbonate and polyimide polymer systems as a function of representative volume element (RVE) size and force field type. The bulk-level moduli are determined using the predicted moduli of individual finite-sized RVEs (microstates) using a simple averaging scheme and an energy-biased micromechanics approach. The predictions are compared with the experimental results. The results indicate that larger RVE sizes result in predicted bulk-level properties that are closer to the experiment than the smaller RVE sizes. Also, the energy-biased micromechanics approach predicts values of bulk-level moduli that are in better agreement with experiment than those predicted with simple microstate averages. Finally, the results indicate that negatively valued microstate Young's moduli are expected due to nanometer-scale material instabilities, as observed previously in the literature. © 2009 IOP Publishing Ltd.

Publication Title

Modelling and Simulation in Materials Science and Engineering