Ion sizes and finite-size corrections for ionic-solvation free energies
- 1 December 1997
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 107 (21) , 9275-9277
- https://doi.org/10.1063/1.475219
Abstract
Free energies of ionic solvation calculated from computer simulations exhibit a strong system size dependence. We perform a finite-size analysis based on a dielectric-continuum model with periodic boundary conditions. That analysis results in an estimate of the Born ion size. Remarkably, the finite-size correction applies to systems with only eight water molecules hydrating a sodium ion and results in an estimate of the Born radius of sodium that agrees with the experimental value.Keywords
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