Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 45: Charged Soft Matter, Polyelectrolytes and Ionic Liquids II

CPP 45.3: Talk

Friday, March 21, 2025, 12:00–12:15, H38

Molecular Dynamics Simulations of Structural and Dynamical Properties of Polymerized Ionic Liquids — •Arshid Ahmad and Michael Vogel — Institute for Condensed Matter Physics, Technische Universität Darmstadt, Darmstadt, Germany

Ionic liquids consist of cations and anions and have melting points less than 100^∘C. Their key features include negligible vapor pressure, high thermal stability, and favorable solvation properties, rendering them valuable materials for applications, e.g., in green chemistry and electro-chemistry. In addition to these simple ionic liquids (SILs), polymerized ionic liquids (PILs) receive considerable attention because they add the favorable mechanical properties of polymers to these systems. We present MD simulations of a SIL and a corresponding PIL. The latter comprises BF4 anions and polymerized cations, which feature imidazolium rings connected by 6 methylene groups along the backbone. We use MD simulations to determine both structural and dynamical prop- erties of this PIL. In particular, we relate the temperature-dependent local and diffusive dynamics of the anions and polymerized cations and we analyze dynamical couplings of both components. For the anions, the analysis includes the mechanism and f the motion. For the polymerized cations, we investigate not only the segmental motion but we also tackle the question to which degree the Rouse model is capable of describing the dynamics of highly charged polymer chains, which strongly interact with counter-ions. A detailed comparison of the results for the SIL and PIL reveals the effects of cation polymerization on structural and dynamical properties.

Keywords: Molecular Dynamics Simulations; Polymerized Ionic Liquids; heterogeneity