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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 37: Fluids and Glasses I

CPP 37.9: Vortrag

Mittwoch, 22. März 2017, 12:45–13:00, ZEU 255

Dielectric response in organic solvents: polarizable force field models for dichloroethane — •Jakob Timmermann, Zhu Liu, Christoph Scheurer, and Karsten Reuter — Theoretische Chemie, TU München, Lichtenbergstr. 4, 85748 Garching bei München, Germany

Liquid/liquid interfaces between two immiscible fluids, e.g. between an aqueous phase and an organic solvent, have been considered as promising environments to embed catalytically active nano-particles into [1]. For most predictive-quality first-principles electronic structure calculations investigating catalytic processes in such systems, it is crucial to efficiently, yet accurately, model the interfacial region. One common approach is to explicitly simulate the solvent region via molecular dynamics (MD), approximating the Coulomb interaction among solvent molecules, as well as the electrostatic QM embedding via static, atom-centred partial charges. While these models are reported to yield sufficiently accurate results for isotropic bulk fluids, the approach is most likely insufficient to fully describe the anisotropic character of and electronic polarization at the interface. Based on the Drude oscillator model [2, 3] we developed a polarizable model of 1,2-dichloroethane (DCE) and analysed its performance for several macroscopic properties including the dielectric permittivity in comparison to our recently reparametrized non-polarizable 1,2-DCE model.

[1] Ge et al., PNAS 109 (2012), 11558.

[2] Lamoureux and Roux, J. Chem. Phys. 119 (2003), 3025.

[3] Dequidt et al., J. Chem. Inf. Model. 56 (2016), 260.