Contributions of Rotational and Collective Translational Dipole Moments to Dielectric Constants in Polymeric Ionic Liquids: A Coarse-Grained Stockmayer Molecular Dynamics Study
ORAL
Abstract
Molecular polarization in polymeric ionic liquids comprises both rotational and collective translational dipole moments of their monomeric units. While standard dielectric theories typically account for the rotational component, the influence of the translational component on dielectric properties remains unclear. In this study, we investigate how electrostatic correlations among ion-ion, ion-dipole, and dipole-dipole interactions affect these molecular polarizations and the resulting dielectric constants. Using coarse-grained Stockmayer fluid (SF) molecular dynamics models for poly(1-ethyl-3-vinylimidazolium bis(trifluoromethane sulfonyl imide)), our simulations reveal that, unlike uncharged solvents, both rotational and translational dipole contributions are equally significant in determining the total dielectric constant.
*This work was supported by the National Science Foundation under Grant No. DMR-1944211. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the U.S. DOE’s National Nuclear Security Administration under contract DE-NA-0003525.
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Presenters
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Issei Nakamura
- Michigan Technological University
- Department of Physics, Michigan Technological University