Journal
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
Volume 45, Issue 11, Pages 1863-1876Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijmecsci.2003.11.001
Keywords
molecular dynamics; amorphous polymer; gauche reversible arrow trans transition; chain entanglement; orientation of molecular chain
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In order to clarify the mechanical behavior of molecular chains in amorphous polymers, a molecular dynamics simulation is conducted on a nanoscopic specimen of amorphous polyethylene under uniaxial tension. The specimen involves 3542 random coil molecular chains composed of 500-1500 methylene monomers with about two million methylene groups. The stress-strain curve shows a linear elastic relationship at the initial stage of epsilon(zz) less than or equal to 0.03 at epsilon(zz) = 5.0 x 10(11)/s. Then the material yields by elongating without stress increase up to the strain of 1.5, where strain hardening appears. Careful investigation of changes in dihedral angle and morphology of all molecular chains reveals that the gauche --> trans transition takes place during yielding, generating a new network-like structure composed of entangled molecular clusters and oriented chains bridging them. The strain hardening is due to the directional orientation and stretching of molecular chains between entanglements in the nucleated structure. (C) 2003 Elsevier Ltd. All rights reserved.
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