Stochastic predictions of bulk properties of amorphous polyethylene based on molecular dynamics simulations

Abstract

The effect of the chain length, the temperature and the strain rate on the yield stress and the elastic modulus of glassy polyethylene is systematically studied using united-atom molecular dynamics (MD) simulations. Based on our MD results, a sensitivity analysis (SA) is carried out in order to quantify the influence of the uncertain input parameters on the predicted yield stress and elastic modulus. The SA is based on response surface (RS) models (polynomial regression and moving least squares). We use partial derivatives (local SA) and variance-based methods (global SA) where we compute first-order and total sensitivity indices. In addition, we use the elementary effects method on the mechanical model. All stochastic methods predict that the key parameter influencing the yield stress and elastic modulus is the temperature, followed by the strain rate. (C) 2013 Elsevier Ltd. All rights reserved.