Dresden 2026 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 21: French-German Session: Simulation Methods and Modeling of Soft Matter III
CPP 21.1: Hauptvortrag
Dienstag, 10. März 2026, 09:30–10:00, ZEU/0255
Molecular modelling of gas solubility and free volume trends in Si-functionalized ionic liquids — •Kateryna Goloviznina1,2, Eduards Bakis3, Inês C. M. Vaz2,4, Agilio Padua2, and Margarida Costa Gomes2 — 1ICSM, University of Montpellier, CEA, CNRS, ENSCM, 30207 Bagnols-sur-Ceze, France — 2Laboratoire de Chimie, ENS de Lyon and CNRS, 46 allée d’Italie, 69364 Lyon, France. — 3Faculty of Chemistry, University of Latvia, Jelgavas 1, Riga, LV-1004, Latvia. — 4CICECO, Aveiro Institute of Materials, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal
Molecular dynamics (MD) simulation is a powerful technique that provides insight into the nanoscale structure and transport properties of liquids in bulk and at interfaces, explaining experimentally observed phenomena and contributing to the rational design. In the present work, we explored Si-functionalized imidazolium-based ionic liquids—low-density, low-viscosity systems—that are promising for gas capture and separation due to their enhanced free volume. [1] Using classical MD simulations with the CL&Pol polarizable force field, [2] we proposed a way to estimate free-volume trends and solubilities of simple gases (e.g., argon) without the need to perform costly experiments. The work was further extended to unsaturated C2 hydrocarbons, for which we rationalized solubility trends via local structural analysis and estimated the contributions of van der Waals, electrostatic, and polarization terms to the solvation free energy.
[1] E. Bakis et al. Chem. Sci. 2022, 23, 9062.
[2] Goloviznina et al. J. Chem. Theory Comput. 2019, 15, 5858.
Keywords: molecular dynamics; polarizable force field; ionic liquids; free volume; gaseous solutes