Regensburg 2022 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Poster 2
CPP 17.22: Poster
Tuesday, September 6, 2022, 11:00–13:00, P2
A molecular dynamics approach to understand and control the catalyst enrichment at the IL/vacuum interface in SILP systems — Mattia Livraghi1, Christian Wick1,2, •David Matthew Smith1,3, and Ana-Sunčana Smith3 — 1PULS Group, Institute for Theoretical Physics and Interdisciplinary Center for Nanostructured Films (IZNF), Friedrich-Alexander Universität Erlangen-Nürnberg (FAU), 91058 Erlangen, Germany — 2Competence Unit for Scientific Computing (CSC), FAU, 91058 Erlangen, Germany — 3Group of Computational Life Sciences, Division of Physical Chemistry, Ruder Bošković Institute, 10000 Zagreb, Croatia
Supported Ionic Liquid Phase Catalysis (SILP) improves the catalytic turnover by smearing a thin IL layer onto a support material, reducing the need for slow reactant transport inside viscous ILs. Next generation SILP technology will rely on confining the catalyst to the vacuum interface, spatially localising the chemical reaction. This will require a deep understanding of the interface enrichment and structuring of the individual chemical components. We investigated ionic liquids made of iodide and polyehtylene glycol imidazolium cations. Therefore, we parameterized atomic charges for the new ILs using multiple conformations during the RESP fitting procedure, compatible with the GAFF force field, and validated our simulations against experimental data. The (also newly parameterized) catalysts are Nickel(II) coordination compounds with task-specific carbene ligands. We investigate the influence of the structures of the ligands and the IL's chain on controlling the catalyst's distribution in and affinity for the IL-vacuum interface.