Bulk simulation of polar liquids in spherical symmetry.
Molecular simulations of strongly coupled dipolar systems of varying size have been carried out, using particles confined inside a dielectric cavity and an image charge approach to treat the dielectric response from the surroundings. A simple method using penalty functions was employed to create an isotropic and homogeneous distribution of particles inside the cavity. The dielectric response of the molecular system was found to increase as the number of particles N was increased. Nevertheless, a significant surface effect remained even for the largest systems (N=10,000), manifesting itself through a decrease in the dielectric constant of the system as the confining surface was approached. The surface effect was significantly reduced by using a negative dielectric constant of the surrounding dielectric medium, although accomplishing a full dielectric solvation of the molecular system was not possible.
Division of Physical Chemistry, Center for Chemistry and Chemical Engineering, Lund University, P.O. Box 124, S-221 00 Lund, Sweden. joakim.stenhammar@fkem1.lu.se
Joakim
J
Stenhammar
Per
P
Linse
Gunnar
G
Karlström