Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 58: Fluids and Interfaces II

CPP 58.8: Vortrag

Donnerstag, 23. März 2017, 12:30–12:45, ZEU 255

Dielectric Permittivity Tensor of the Intrinsic Liquid-Liquid Interface — •Zhu Liu, Karsten Reuter, and Christoph Scheurer — Technische Universität München, Germany

As an important continuum response property of liquids at a shared interface, the dielectric permittivity tensor sensitively reflects the unique microscopic characteristics in the interfacial region. Simulations of interfacial dielectric properties have so far mostly considered the case of confined liquids at a rigid solid/mobile liquid interface [1]. Liquid/liquid interfaces are instead known to be intrinsically fluxional in nature [2,3]. This requires statistical procedures devised to analyze molecular dynamics simulations for the computation of the dielectric tensor fields to be adjusted accordingly. We present a novel approach to this problem which yields dielectric profiles with features of similar sharpness as for the solid/liquid case – if the statistical analysis is consistently referenced to the instantaneous liquid/liquid interface. In contrast, simple statistical analyses based on an average interface definition only result in broadened featureless dielectric profiles across the interface region. Numerical results will be presented for the prototypical 1,2-dichloroethane/water liquid/liquid interface, using a reparametrized force-field for the organic solvent.

[1] D.J. Bonthuis, et al., Langmuir 28, 7679 (2012).

[2] V. Privman, Int. J. Mod. Phys. C 3, 857 (2012).

[3] A. Schlaich, et al., Phys. Rev. Lett. 117, 048001 (2016).