Monte Carlo simulation of aqueous solutions of Li+ and Na+ using many-body potentials. Coordination numbers, ion solvation enthalpies, and the relative free energy of solvation
- 1 June 1990
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 92 (11), 6761-6767
- https://doi.org/10.1063/1.458261
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.Keywords
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