(247c) A New Lattice Monte-Carlo Simulation for the Dielectric Inhomogeneity of Ion-Containing Liquids

We develop a new, rapid lattice Monte-Carlo simulation of ion-containing liquids to capture the reorganization of solvent dipoles under external electrostatic fields. Our simulation accounts for the effects of saturated dipoles near ions on the angstrom scale and hence spatial variations in the dielectric function. Our results are in reasonable agreement with the analytical solutions to the dielectric continuum theory of Booth for single ions, ion pairs, and ionic cross-links. We will also show the substantial disparity between the dielectric functions for like and unlike charges on the nanometer scale. Importantly, a contacting cation-anion pair cannot be literally taken as ``charge-neutral species'' in terms of the solvation energy. Moreover, even when the two charges are separated by 1 [nm], a significant correlation in the dielectric function may arise. Our simulation also provides the dependence of the bulk dielectric value of water on ion concentrations, which is consistent with experimental data.