Comparing the results of lattice and off-lattice simulations for the melt of nonconcatenated rings

Jonathan D. Halverson, Kurt Kremer, Alexander Y. Grosberg

    Research output: Contribution to journalArticle

    Abstract

    To study the conformational properties of unknotted and nonconcatenated ring polymers in the melt, we present a detailed qualitative and quantitative comparison of simulation data obtained by molecular dynamics simulation using an off-lattice bead-spring model and by Monte Carlo simulation using a lattice model. We observe excellent, and sometimes even unexpectedly good, agreement between the off-lattice and lattice results for many quantities measured including the gyration radii of the ring polymers, gyration radii of their subchains, contact probabilities, surface characteristics, number of contacts between subchains, and the static structure factors of the rings and their subchains. These results are, in part, put in contrast to Moore curves, and the open, linear polymer counterparts. While our analysis is extensive, our understanding of the ring melt conformations is still rather preliminary.

    Original languageEnglish (US)
    Article number065002
    JournalJournal of Physics A: Mathematical and Theoretical
    Volume46
    Issue number6
    DOIs
    StatePublished - Feb 15 2013

    ASJC Scopus subject areas

    • Statistical and Nonlinear Physics
    • Statistics and Probability
    • Modeling and Simulation
    • Mathematical Physics
    • Physics and Astronomy(all)

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