Abstract
We present an alternative methodology for the investigation of deformation properties of polymer glasses. The calculation of the stress–strain relation in simple extension is performed in the framework of a highly flexible lattice Monte Carlo algorithm. In contrast to other studies, this method enables the dynamic and temperature-dependent deformation analysis of an actual multichain system. The most characteristic properties of polymer systems, namely, excluded volume of effective monomers, non-crossability and finite extensibility of the chains as well as van der Waals attraction and the local chain stiffening with decreasing temperature are rigorously accounted for during the dynamics. The simulated stress–strain relations qualitatively agree with experimental findings. Analysis of the structure reveals pronounced non-affine and inhomogeneous deformation behaviour.
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