Berlin 2015 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 58: Computational Physics of Soft Matter II

CPP 58.7: Talk

Wednesday, March 18, 2015, 17:30–17:45, PC 203

Molecular dynamics simulation of the dielectric permittivity tensor at the water/1,2-dichloroethane liquid-liquid interface — •Zhu Liu, Hendrik H. Heenen, Karsten Reuter, and Christoph Scheurer — Technische Universität München

The liquid-liquid Interface between Two Immiscible Electrolyte Solutions (ITIES) has been the focus of scientific interest for decades [1,2]. One important continuum response property of the liquids at the interface is expressed by the dielectric permittivity tensor, which sensitively reflects the unique microscopic characteristics in the interfacial region. The dielectric permittivity is known to change across the liquid-liquid interface, varying between the isotropic values for the pure liquids in the limit of the bulk far away from the interface. Recent work by Netz et al. based on Molecular Dynamics (MD) simulations for water at a solid-liquid interface revealed a rather unexpected behavior of the dielectric permittivity tensor as a function of the distance from the interface [3]. To our knowledge no comparable investigations are currently available for liquid-liquid interfaces. We present results for the prototypical water/1,2-dichloroethane (DCE) liquid-liquid interface making use of our recent implementation of a suitable polarizable force field in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS).

[1] A.G. Volkov et al., Liquid-Liquid Interfaces: Theory and Methods, CRC Press, New York (1996).

[2] Z. Samec, Electrochimica Acta 84, 21 (2012).

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