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Monte Carlo Simulation of Uniaxial Deformation of Polyethylene‐Like Polymer Glass: Role of Constraints and Deformation Protocol
Author(s) -
Mulder Tim,
Li Jing,
Lyulin Alexey V.,
Michels Matthias A. J.
Publication year - 2007
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.200700001
Subject(s) - deformation (meteorology) , monte carlo method , materials science , dihedral angle , amorphous solid , molecular geometry , gaussian , stress (linguistics) , statistical physics , composite material , physics , computational chemistry , crystallography , hydrogen bond , molecule , chemistry , mathematics , statistics , linguistics , philosophy , quantum mechanics
The deformation of a glassy amorphous polymer has been simulated by Monte Carlo. A molecular model with constrained chemical bonds (rigid‐bond model) and one with chemical bonds represented by Gaussian springs (flexible‐bond model) have been compared. Furthermore, two different deformation protocols have been tested. Comparisons on the basis of stress–strain behavior, contributions of various interactions to stress and energy, evolution of density and distribution of dihedral angles, and of pair correlation functions show that both the introduction of constrained bonds and the deformation protocol influence the results dramatically. The results obtained using the flexible‐bond model, employing a deformation protocol in which all the monomers are displaced affinely with the box size, show the best agreement with experimental facts.