Mixing atoms and coarse-grained beads in modelling polymer melts

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 Bolt...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2012-10, Vol.137 (16), p.164111-164111
Main Authors: di Pasquale, Nicodemo, Marchisio, Daniele, Carbone, Paola
Format: Article
Language:English
Subjects:
Beads
Coarsening
Coupling (molecular)
Melts
Polystyrene resins
Preserves
Robustness
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4759504