Berlin 2024 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I

CPP 17.12: Vortrag

Dienstag, 19. März 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