Continuous dielectric permittivity I: Specific features of the dielectric continuum solvation model with a position-dependent permittivity function

TL;DR

This paper introduces a modified continuum solvation model with a position-dependent dielectric permittivity that satisfies Maxwell's equations, demonstrated through a point dipole in a spherical cavity.

Contribution

It presents a correction to a recent continuum solvation approach ensuring the electric field is curl-free, aligning with fundamental electromagnetic principles.

Findings

Ensures the dielectric permittivity model satisfies Maxwell's equations.

Demonstrates the model with a point dipole in a spherical cavity.

Provides a more physically consistent solvation model.

Abstract

We consider a modified formulation for the recently developed new approach in the continuum solvation theory (Basilevsky, M. V., Grigoriev, F. V., Nikitina, E. A., Leszczynski, J., J. Phys. Chem. B 2010, 114, 2457), which is based on the exact solution of the electrostatic Poisson equation with the space-dependent dielectric permittivity. Its present modification ensures the property curl E = 0 for the electric strength field E inherent to this solution, which is the obligatory condition imposed by Maxwell equations. The illustrative computation is made for the model system of the point dipole immersed in a spherical cavity of excluded volume.