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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation
CPP 22.28: Poster
Mittwoch, 24. März 2021, 16:30–18:30, CPPp
A computational model for the study of catalysts in the Supported Ionic Liquid Phase in mesoporous media — •Takeshi Kobayashi1, Hamzeh Kraus2, Niels Hansen2, and Maria Fyta1 — 1Institute for Computational Physics, University of Stuttgart, Germany — 2Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Germany
We set-up a model for the investigation of a linker-free immobilization of catalysts in confined media in an ionic liquid (IL)-mixture. Specifically, we study the mixture of n-heptane and 1-Butyl-3-methylimidazolium trifluoromethanesulfonate ([BMIm]+[Otf]-) in a closed pore geometry with a pore diameter of 5nm. The inner walls of the pore are functionalized in order to tune the polarity of the pore and its interaction with the solvent. The immobilization of the catalyst is expected to lead to higher turnover rates in the catalysis. Using Molecular Dynamics simulations, we model the catalyst in the IL-heptane mixture within the nanopore. Our simulations reveal that the IL accumulates within the pore, while we also follow the dynamics of all molecules involved in the system. Using quantum mechanical calculations, we parameterize a force-field for the catalyst, which is being further used for a more accurate model of the catalyst within the IL-mixture. Our results provide important information on the influence of steric and IL-specific effects, the structuring of a varying solvent environment, the pore functionality, and their interactions with the catalytic center. These aspects promote a rational design of the catalyst immobilization and point to the relevant conditions.