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Molecular mobility with respect to accessible volume in Monte Carlo lattice model for polymers

Author

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  • Diani, J.
  • Gilormini, P.

Abstract

A three-dimensional cubic Monte Carlo lattice model is considered to test the impact of volume on the molecular mobility of amorphous polymers. Assuming classic polymer chain dynamics, the concept of locked volume limiting the accessible volume around the polymer chains is introduced. The polymer mobility is assessed by its ability to explore the entire lattice thanks to reptation motions. When recording the polymer mobility with respect to the lattice accessible volume, a sharp mobility transition is observed as witnessed during glass transition. The model ability to reproduce known actual trends in terms of glass transition with respect to material parameters, is also tested.

Suggested Citation

  • Diani, J. & Gilormini, P., 2017. "Molecular mobility with respect to accessible volume in Monte Carlo lattice model for polymers," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 468(C), pages 825-831.
    • Handle: RePEc:eee:phsmap:v:468:y:2017:i:c:p:825-831
    DOI: 10.1016/j.physa.2016.11.088
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    References listed on IDEAS

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    1. Baschnagel, Jörg & Binder, Kurt, 1994. "Structural aspects of a three-dimensional lattice model for the glass transition of polymer melts: a Monte Carlo simulation," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 204(1), pages 47-75.
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