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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I
CPP 17.12: Talk
Tuesday, March 19, 2024, 12:45–13:00, H 0107
Effect of Molecular Hydrogen on Surface Tension, Surface Enrichment, and Viscosity of Two Imidazolium-Based Ionic Liquids by Molecular Dynamics Simulations — •György Hantal1, Arsha Cherian1, Christian Wick1, Ziwen Zhai2, Thomas Koller2, and Ana-Sunčana Smith1 — 1PULS Group, Department of Physics, Interdisciplinary Center for Nanostructured Films, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Erlangen, Germany — 2Institute of Advanced Optical Technologies and Thermophysical Properties (AOT-TP), Department of Chemical and Biological Engineering Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Erlangen, Germany
Ionic liquids (ILs) draw attention for their customizable nature in specific tasks through precise combinations of functionalized cations and anions. In supported catalytic systems, IL films host the catalyst and reactant, aiming for accumulation to enhance yield. Despite hydrogen's significance in industrial processes, its impact on IL properties remains insufficiently explored. This study uses molecular dynamics simulations to elucidate hydrogen's influence on two ILs across temperatures and pressures. Viscosity and surface tensions decrease with rising temperature and hydrogen pressure, which is confirmed experimentally. Simulations reveal hydrogen surface enrichment, which is more significant at lower temperatures and pressures. Structural analysis provides a molecular-level interpretation of these observations.
Keywords: molecular dynamics; ionic liquids; surface enrichment; surface structure; supported catalysis