Polyisoprene local dynamics in solution: comparison between molecular dynamics simulations and high order diffusion theory

Giovanni La Penna, Paola Carbone, Rita Carpentiero, Arnaldo Rapallo, Angelo Perico

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The local dynamics of a cis-1,4-polyisoprene of ten monomer units in dilute toluene solution was approached by deterministic molecular dynamics simulations and by a high-order mode-coupling diffusion theory. The first- and second-rank orientation autocorrelation functions for virtual bonds connecting the repeat units were calculated. Results were compared to those directly calculated from the molecular dynamics theory.
    Original languageEnglish
    Pages (from-to)1876-1886
    Number of pages10
    JournalJournal of Chemical Physics
    Volume114
    Issue number4
    DOIs
    Publication statusPublished - Jan 2001

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