Abstract
The water-exchange mechanisms occurring around aqueous divalent Mg2+ and Be2+ ions were studied using molecular dynamics simulations and rate theory methods. Properties associated with the water-exchange process, such as ion–water potentials of mean force, time-dependent transmission coefficients, and rate constants, were examined using transition-rate theory and the reactive flux method, which includes the role of solvent friction. The effects of pressure on water-exchange rates and activation volumes also were studied. The simulated activation volume values and mechanism were different for Mg2+ and Be2+ because of the nature of their solvation shells. We found the agreement with experiments was improved when solvent effects were taken into account.
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