Abstract
Monte Carlo statistical mechanics simulations have been used to determine free energy profiles for the approach of a sodium ion to a model meal electrode in aqueous solution and in tetrahydrofuran (THF). The ion and 200-300 solvent molecules are explicitly represented in a periodic cell bounded in the ±z directions by soft walls that are polarizable via image charges. Statistical perturbation theory provided the free energy profiles from the wall out 8-10 A into the solvent. In both cases, a single minimum is found corresponding to the sodium ion with its first shell of solvent molecules in contact with the wall
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