TY - JOUR

T1 - Stochastic predictions of bulk properties of amorphous polyethylene based on molecular dynamics simulations

AU - Vu-Bac, N.

AU - Lahmer, T.

AU - Keitel, Holger

AU - Zhao, J.

AU - Zhuang, Xiaoying

AU - Rabczuk, Timon

N1 - Funding information: We gratefully acknowledge the support by the Deutscher Akademischer Austausch Dienst (DAAD), IRSES-MULTIFRAC and the German Research Foundation (DFG) through the Research Training Group 1462.

PY - 2013/8/24

Y1 - 2013/8/24

N2 - 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.

AB - 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.

KW - Elementary effects

KW - Molecular dynamics (MD)

KW - Polyethylene-like polymer (PE)

KW - Response surface method

KW - Sensitivity analysis

KW - Variance-based methods

UR - http://www.scopus.com/inward/record.url?scp=84884642503&partnerID=8YFLogxK

U2 - 10.1016/j.mechmat.2013.07.021

DO - 10.1016/j.mechmat.2013.07.021

M3 - Article

AN - SCOPUS:84884642503

VL - 68

SP - 70

EP - 84

JO - Mechanics of Materials

JF - Mechanics of Materials

SN - 0167-6636

ER -