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Thermomechanical properties dependence on chain length in bulk polyethylene: Coarse-grained molecular dynamics simulations

Published online by Cambridge University Press:  31 January 2011

Junhua Zhao ,
Shijo Nagao  and
Zhiliang Zhang
Zhiliang Zhang*
Affiliation:
NTNU Nanomechanical Lab, Department of Structural Engineering, Norwegian University of Science and Technology (NTNU), 7491 Trondheim, Norway
*
a)Address all correspondence to this author. e-mail: zhiliang.zhang@ntnu.no
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Abstract

Mechanical and thermodynamical properties of bulk polyethylene have been scrutinized using coarse-grained (CG) molecular dynamics simulations. Entangled but cross-link-free polymer clusters are generated by the semicrystalline lattice method for a wide range chain length of alkane modeled by CG beads, and tested under compressive and tensile stress with various temperature and strain rates. It has been found that the specific volume and volumetric thermal expansion coefficient decrease with the increase of chain length, where the specific volume is a linear function of the bond number to all bead number ratios, while the thermal expansion coefficient is a linear rational function of the ratio. Glass-transition temperature, however, does not seem to be sensitive to chain length. Yield stress under tension and compression increases with the increase of the bond number to all bead number ratio and strain rate as well as with decreasing temperature. The correlation found between chain length and these physical parameters suggests that the ratio dominates the mechanical properties of the present CG-modeled linear polymer material.

Keywords

PolymerSimulationStress/strain relationship
Type
Articles
Information
Journal of Materials Research , Volume 25 , Issue 3 , March 2010 , pp. 537 - 544
Copyright
Copyright © Materials Research Society 2010

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