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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I
CPP 17.11: Talk
Tuesday, March 19, 2024, 12:30–12:45, H 0107
Multiscale modeling of ionic liquids under shear — •Abbas Gholami1, Sebastian Kloth2, Zhen-Hao Xu3, Michael Vogel2, Kurt Kremer1, Torsten Stuhen1, and Joseph F. Rudzinski1,4 — 1Max Planck Institute for Polymer Research, Mainz — 2Institute of Condensed Matter Physics, TU Darmstadt — 3Center for Data Processing, JGU Mainz — 4Institut für Physik und IRIS-Adlershof, Humboldt-Universität zu Berlin
Room-temperature ionic liquids (ILs) hold significant promise for various applications thanks to their unique attributes like adjustable physiochemical properties. Molecular Dynamics (MD) simulations provide valuable insights into the behavior of ILs, enhancing our understanding of their properties. Using a coarse-grained representation reduces the computational costs considerably by reducing the intermolecular friction and smoothing the free energy surface while providing detailed information at the molecular level. However, in order to use such models to investigate the transport properties, it is necessary to explore the corresponding time scalings when changing model resolutions.
In this study, the behavior of the C4MIM-PF6 IL is investigated under shear using all-atom and coarse-grained MD simulations. Shearing is introduced accurately utilizing the Lees-Edwards boundary condition while conserving momentum and remaining compatible with periodic boundary conditions. To gain a deeper understanding of the coarse-grained model's behavior under shear, the structure and dynamics of the IL are studied at various shear rates, while assessing the consistency of speed-up factors between the cations and anions.
Keywords: ionic liquids; shear flow; molecular dynamics; coarse graining