title: Mixing atoms and coarse-grained beads in modelling polymer melts.
abstract: 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.
authors.affiliation: Department of Applied Science and Technology, Institute of Chemical Engineering, Politecnico di Torino, C.so Duca degli Abruzzi, 24, 10129, Italy.
authors.forename: Nicodemo
authors.initials: N
authors.lastname: di Pasquale
authors.forename: Daniele
authors.initials: D
authors.lastname: Marchisio
authors.forename: Paola
authors.initials: P
authors.lastname: Carbone