Dresden 2017 – wissenschaftliches Programm
CPP 42.7: Vortrag
Mittwoch, 22. März 2017, 17:00–17:15, ZEU 114
A Coarse-Grained Model for Polyionic Liquids — •Alexander Weyman1, Jens Smiatek1, Markus Bier2, and Christian Holm1 — 1Institut for Computational Physics, University of Stuttgart — 2Max Planck Institute for Intelligent Systems
Polyionic liquids or polymerized ionic liquids (PILs) are a relatively new class of polyelectrolytes that combine both the advantages of polymeric materials and the unique properties of ionic liquids and therefore have become the focus of scientific interest in recent years.
We show results from molecular dynamics (MD) simulation using a coarse-grained model for polyionic liquids in order to analyze structural features and transport properties. The polymer chains are described by a bead-spring model where the single PIL monomers are represented by single beads that are interconnected via bond potentials.
Following the observation of microphase separation in dense bulk systems of ionic liquids, dense systems of polyionic liquids are simulated, and partial structure factors are calculated for the quantitative analysis of the likewise occurring microphases.
Using a classical density functional theory framework, a selection of partial structure factors is calculated and compared with MD simulations.
Furthermore, we also find an enhancement of the conductivity, if the PILs are confined between two plane-parallel interfaces, due to the occurrence of a larger conductivity near the interfaces which is in agreement with experimental findings that have speculated about the occurrence of conductivity channels.