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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Charged Soft Matter I

CPP 44.7: Vortrag

Donnerstag, 3. April 2014, 11:15–11:30, ZEU 118

Response of the Water Hydration Layer around a Spherical Solute to an Electric Field — •Christian Schaaf and Stephan Gekle — Biofluid Simulation and Modeling, Universität Bayreuth

The behavior of charged particles in aqueous solutions is strongly influenced by the hydration layer. Near these particles the dielectric response function ε is an anisotropic and space-dependent tensor in contrast to the scalar quantity it is in bulk water.

Using molecular dynamics (GROMACS) and linear response theory we calculate the radial component of the local dielectric response tensor in water around a spherical solute. We find an oscillatory behavior for the radial component of the response function which we explain by the nonlocal permittivity calculated from bulk properties. These calculations show that on small length scales the response is mostly determined by the field geometry of a point charge and much less by the actual solute-water interface.

Understanding the dielectric response is essential for the behavior of ion distributions and may improve the accuracy of implicit solvent simulations.