Abstract
We present the results of the N-P-T ensemble Monte Carlo simulations for the systems containing 125 H2O and Li+ or Na+ ions at 25 °C using a many-body potential. Ion solvation enthalpies are calculated in excellent absolute agreement with experiment, once corrections for nonbonded cutoffs are made. The relative free energy of hydration of Li+ and Na+ is calculated in only qualitative agreement with experiment, which is surprising given the quantitative free energies found in such calculations on ion–water clusters. For Li+, we determine a coordination number equal to 4, whereas for Na+ that value is between 5 and 6; these values are in the range of various experiments.
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