Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics

Jonathan D. Halverson, Won Bo Lee, Gary S. Grest, Alexander Y. Grosberg, Kurt Kremer

    Research output: Contribution to journalArticle

    Abstract

    Molecular dynamics simulations were conducted to investigate the structural properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longest rings were composed of N = 1600 monomers per chain which corresponds to roughly 57 entanglement lengths for comparable linear polymers. For the rings, the radius of gyration squared, 〈 R g 2〉, was found to scale as N4/5 for an intermediate regime and N2/3 for the larger rings indicating an overall conformation of a crumpled globule. However, almost all beads of the rings are "surface beads" interacting with beads of other rings, a result also in agreement with a primitive path analysis performed in the next paper [J. D. Halverson, W. Lee, G. S. Grest, A. Y. Grosberg, and K. Kremer, J. Chem. Phys. 134, 204905 (2011)]10.1063/1.3587138

    Original languageEnglish (US)
    Article number204904
    JournalJournal of Chemical Physics
    Volume134
    Issue number20
    DOIs
    StatePublished - May 28 2011

    Fingerprint

    Molecular dynamics
    Polymers
    molecular dynamics
    rings
    Computer simulation
    polymers
    beads
    simulation
    Conformations
    Structural properties
    Monomers
    globules
    gyration
    monomers
    radii

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

    Halverson, J. D., Lee, W. B., Grest, G. S., Grosberg, A. Y., & Kremer, K. (2011). Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics. Journal of Chemical Physics, 134(20), [204904]. https://doi.org/10.1063/1.3587137

    Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics. / Halverson, Jonathan D.; Lee, Won Bo; Grest, Gary S.; Grosberg, Alexander Y.; Kremer, Kurt.

    In: Journal of Chemical Physics, Vol. 134, No. 20, 204904, 28.05.2011.

    Research output: Contribution to journalArticle

    Halverson, Jonathan D. ; Lee, Won Bo ; Grest, Gary S. ; Grosberg, Alexander Y. ; Kremer, Kurt. / Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics. In: Journal of Chemical Physics. 2011 ; Vol. 134, No. 20.
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