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Equilibration and Deformation of Amorphous Polystyrene: Scale‐jumping Simulational Approach
Author(s) -
Mulder Tim,
Harmandaris Vagelis A.,
Lyulin Alexey V.,
van der Vegt Nico F. A.,
Vorselaars Bart,
Michels Matthias A. J.
Publication year - 2008
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200800015
Subject(s) - polystyrene , deformation (meteorology) , scale (ratio) , amorphous solid , materials science , expanded polystyrene , jumping , statistical physics , mechanics , composite material , physics , geology , chemistry , polymer , crystallography , paleontology , quantum mechanics
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 G R = 9 ± 1 MPa is found versus G R = 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.