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The structure of adsorbed cyclic chains

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Abstract

In order to determine the structure of polymer films formed of cyclic chains (rings) we developed and studied a simple coarse-grained model. Our main goal was to check how the percolation and jamming thresholds in such a system were related to the thresholds obtained for linear flexible chains system, i.e., how the geometry of objects influenced both thresholds. All atomic details were suppressed and polymers were represented as a sequence of identical beads and the chains were embedded to a square lattice (a strictly 2D model). The system was athermal and the excluded volume was the only potential introduced. A random sequential adsorption algorithm was chosen to determine the properties of a polymer monolayer. It was shown that the percolation threshold of cyclic chains was considerably higher than those of linear flexible chains while the jamming thresholds for both chain architectures are very similar. The shape of adsorbed cyclic chains was found to be more prolate when compared to average single chain.

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Acknowledgments

The computational part of this work was done using the computer cluster at the Computing Center of the Department of Chemistry, University of Warsaw. This work was supported by the Polish National Science Center grant UMO-2013/09/B/ST5/00093.

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Authors and Affiliations

  1. Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland

    Aleksander Kuriata & Andrzej Sikorski

Authors
  1. Aleksander Kuriata
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  2. Andrzej Sikorski
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Correspondence to Andrzej Sikorski.

Additional information

This paper belongs to Topical Collection 6th conference on Modeling & Design of Molecular Materials in Kudowa Zdrój (MDMM 2014)

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Kuriata, A., Sikorski, A. The structure of adsorbed cyclic chains. J Mol Model 21, 56 (2015). https://doi.org/10.1007/s00894-015-2605-5

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  • DOI: https://doi.org/10.1007/s00894-015-2605-5

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