Mixing atoms and coarse-grained beads in modelling polymer melts

Nicodemo Di Pasquale, Daniele Marchisio, Paola Carbone

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    We present a simple hybrid model for macromolecules where the single molecules are modelled with both atoms and coarse-grained beads. We apply our approach to two different polymer melts, polystyrene and polyethylene, for which the coarse-grained potential has been developed using the iterative Boltzmann inversion procedure. Our results show that it is possible to couple the two potentials without modifying them and that the mixed model preserves the local and the global structure of the melts in each of the case presented. The degree of resolution present in each single molecule seems to not affect the robustness of the model. The mixed potential does not show any bias and no cluster of particles of different resolution has been observed. © 2012 American Institute of Physics.
    Original languageEnglish
    Article number164111
    JournalJournal of Chemical Physics
    Issue number16
    Publication statusPublished - 28 Oct 2012


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