Equilibration and deformation of amorphous polystyrene: scale-jumping simulational approach

Mulder, Tim and Harmandaris, Vagelis A. and Lyulin, Alexey V. and van der Vegt, Nico F. A. and Vorselaars, Bart and Michels, Matthias A. J. (2008) Equilibration and deformation of amorphous polystyrene: scale-jumping simulational approach. Macromolecular Theory and Simulations, 17 (6). pp. 290-300. ISSN 1022-1352

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Abstract

A polymer sample-preparation method (extended-chain condensation, ECC) based solely on molecular-dynamics simulations has been compared to a connectivity-altering Monte Carlo method (coarse-grained end-bridging, CGEB). Since the characteristic ratio for the CGEB samples is closer to the experimental value, ECC results in polymer structures that are too compact. The stress–strain relations are different in the strain-hardening regime. For CGEB samples, a stronger strain hardening is observed and the strain-hardening modulus is more realistic; for the CGEB polystyrene (PS) sample GR = 9 ± 1 MPa is found versus GR = 4 ± 2 MPa for the ECC samples. These differences have to be attributed to a steeper increase in the contributions to the total stress from bond- and dihedral angles for CGEB than for ECC samples.

Keywords:Polystyrenes, mechanical properties, Molecular dynamics, Coarse-grained molecular models
Subjects:F Physical Sciences > F311 Engineering Physics
F Physical Sciences > F170 Physical Chemistry
F Physical Sciences > F162 Polymer Chemistry
F Physical Sciences > F320 Chemical Physics
H Engineering > H140 Mechanics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:18232
Deposited On:07 Aug 2015 12:23

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