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A new model with non-spherical interactions for dense polymer systems

  • Research Papers
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Journal of Computer-Aided Materials Design

Summary

We introduce a new general model for the simulation of dense macromolecular systems. It consists of basic ellipsoidally shaped units stringed together to form chains, including branched and side chains. The ellipsoidally shaped unit can vary in its principal axes, allowing for flexible modeling of a chain. The variation in the main principal axis is used for the intramolecular potential of the bond type. Intramolecular units interact through a harmonic bond-angle potential and the intermolecular interaction is modelled by a confocally decreasing Lennard-Jones potential. We present the model for the special case of a polycarbonate and indicate the generalization to other cases.

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Authors and Affiliations

  1. Institut für theoretische Physik und Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Universität Heidelberg, Philosophenweg 19, D-69120, Heidelberg, Germany

    Klaus M. Zimmer & Dieter W. Heermann

Authors
  1. Klaus M. Zimmer
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  2. Dieter W. Heermann
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Zimmer, K.M., Heermann, D.W. A new model with non-spherical interactions for dense polymer systems. J Computer-Aided Mater Des 2, 1–8 (1995). https://doi.org/10.1007/BF00701677

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  • DOI: https://doi.org/10.1007/BF00701677

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