Journal
JOURNAL OF MOLECULAR MODELING
Volume 21, Issue 3, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-015-2605-5
Keywords
Cyclic polymers; Jamming; Lattice models; Percolation; Random Sequential Adsorption
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Funding
- Polish National Science Center [UMO-2013/09/B/ST5/00093]
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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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