Details
| Original language | English |
|---|---|
| Pages (from-to) | 70-84 |
| Number of pages | 15 |
| Journal | Mechanics of Materials |
| Volume | 68 |
| Publication status | Published - 24 Aug 2013 |
| Externally published | Yes |
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.
Keywords
- Elementary effects, Molecular dynamics (MD), Polyethylene-like polymer (PE), Response surface method, Sensitivity analysis, Variance-based methods
ASJC Scopus subject areas
- Materials Science(all)
- General Materials Science
- Physics and Astronomy(all)
- Instrumentation
- Engineering(all)
- Mechanics of Materials
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Mechanics of Materials, Vol. 68, 24.08.2013, p. 70-84.
Research output: Contribution to journal › Article › Research › peer review
}
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 -