title: Local and global dynamics of multi-resolved polymer chains: Effects of the interactions atoms-beads on the dynamic of the chains.
abstract: We present a thorough analysis of the dynamic behaviour of hybrid atomistic/coarse-grained (CG) models of polymer melts. While structural properties are well preserved in a dual-resolved model, we show how the dynamic of the chains can be influenced by the simultaneous presence of atoms and beads. We show that although the polymer chains are long enough to exhibit reptation, the corresponding CG model is unable to capture the expected subdiffusive regimes and seems to still follow the Rouse dynamics. The introduction of atoms in the chain restores the correct dynamic regime, and the dynamics of hybrid systems becomes comparable to that of the atomistic dynamics as the atoms/beads ratio is increased.
authors.affiliation: School of Chemistry, The University of Manchester, Manchester M13 9PL, United Kingdom.
authors.forename: N
authors.identifier: 0000000156768527
authors.initials: N
authors.lastname: Di Pasquale
authors.affiliation: School of Chemical Engineering and Analytical Science, The University of Manchester, Manchester M13 9PL, United Kingdom.
authors.forename: P
authors.identifier: 0000000199278376
authors.initials: P
authors.lastname: Carbone