Dielectric response of a polar fluid trapped in a spherical nanocavity

The Journal of Chemical Physics
Ronald Blaak, Jean-Pierre Hansen

Abstract

We present extensive molecular dynamics simulation results for the structure and the static and dynamical responses of a droplet of 1000 soft spheres carrying extended dipoles and confined to spherical cavities of radii R=2.5, 3, and 4 nm embedded in a dielectric continuum of permittivity epsilon(')>or=1. The polarization of the external medium by the charge distribution inside the cavity is accounted for by appropriate image charges. We focus on the influence of the external permittivity epsilon(') on the static and dynamic properties of the confined fluid. The density profile and local orientational order parameter of the dipoles turn out to be remarkably insensitive to epsilon('). Permittivity profiles epsilon(r) inside the spherical cavity are calculated from a generalized Kirkwood formula. These profiles oscillate in phase with the density profiles and go to a "bulk" value epsilon(b) away from the confining surface; epsilon(b) is only weakly dependent on epsilon('), except for epsilon(')=1 (vacuum), and is strongly reduced compared to the permittivity of a uniform (bulk) fluid under comparable thermodynamic conditions. The dynamic relaxation of the total dipole moment of the sample is found to be strongly dependent on epsi...Continue Reading

References

Jul 20, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·O TeschkeE F de Souza
Apr 20, 2005·The Journal of Chemical Physics·V Ballenegger, J-P Hansen

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Citations

Mar 27, 2007·The Journal of Chemical Physics·Vladimir A Froltsov, Sabine H L Klapp
Feb 2, 2011·The Journal of Chemical Physics·Yuchun LinWei Cai
Oct 24, 2015·The Journal of Chemical Physics·Kyohei Takae, Akira Onuki
Sep 3, 2016·The Journal of Chemical Physics·Christian Schaaf, Stephan Gekle
Feb 27, 2007·Journal of Colloid and Interface Science·Anthony SzymczykPatrick Fievet
Mar 2, 2021·The Journal of Physical Chemistry. B·Min-Sang Lee, Sherwin J Singer
Aug 21, 2007·The Journal of Physical Chemistry. B·Gunnar Karlström
Dec 22, 2006·The Journal of Physical Chemistry. B·Claudio AmovilliFranca Maria Floris

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