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Monte Carlo Simulation Of An Ion-Dipole Mixture As A Model Of An Electrical Double Layer, Douglas Henderson, Dezso Boda, Kwong-Yu Chan

Faculty Publications

Canonical Monte Carlo simulations were performed for a nonprimitive model of an electrical double layer. The ions and the solvent molecules are modeled as charged and dipolar hard spheres, respectively, while the electrode as a hard, impenetrable wall carrying uniform surface charge. We found that the ion-dipole model gives a reasonable description of the double layer for partially charged ions with small to moderate dipole moments, or equivalently for an "effective" dielectric constant. Density, polarization and mean electrostatic potential profiles are reported. Strong layering structure, and at higher charges, charge inversion in the second layer were found. With appropriate choices …