Computer Simulation Studies of the Electrical Double Layer
Computer simulation techniques have been used to study the electric double layer with respect to both equilibrium and transport properties. Comparisons have been made between simulated results and results obtained from the Poisson-Boltzmann (PB) equation. The mean-field approximation underlying the PB equation turns out to be qualitatively correct for weakly coupled systems, but becomes less accurate for strongly coupled systems. For a system with high surface charge density and divalent counterions, the PB equation predicts a repulsive interaction between overlapping double layers, while the Monte Carlo simulations show a net attraction due to the strong ion-ion correlation. The inclusion of dielectric discontinuities into the basic primitive model does not seem to alter these conclusions.
KeywordsMonte Carlo Electric Double Layer Surface Charge Density Mean Field Approximation Image Charge
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