Regensburg 2019 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 17: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge V (joint session O/CPP/DS/TT)
DS 17.3: Vortrag
Mittwoch, 3. April 2019, 11:30–11:45, H9
Towards out of the box implicit solvation at liquid-liquid interfaces — •Jakob Filser1, Markus Sinstein1, Christoph Scheurer1, Sebastian Matera2, Karsten Reuter1, and Harald Oberhofer1 — 1Technische Universität München — 2Freie Universität Berlin
Implicit solvation models are widely used to incorporate solvent effects in electronic structure theory. Treating the solvent as a structureless dielectric continuum, they lift the necessity to explictly sample solvent degrees of freedom. However, even state of the art models currently cannot treat solvation at technically highly important dielectric interfaces, e.g. between two immiscible liquids.
As a remedy, we modify the multipole expansion (MPE) model to also account for liquid-liquid interfaces, specifically focusing on the electrostatics of mutually interacting dielectric regions. Non-electrostatic free energy contributions thereby are treated with a simple linear model, fitted to experimental free energies of solvation in the two liquids. We demonstrate the efficacy of this approach for small molecules at a water–1-octanol interface, which show the correct qualitative behaviour with respect to orientation and position at the interface.
Future, quantitative applications of our new implicit solvation interface methods are clearly possible but will necessitate both improvements to the non-electrostatic free energy terms and a more exhaustive parameterization effort for a wide range of solvents.