Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies

Details Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies

1997-09-30

arxiv.org/abs/physics/9709042v1

J. Chem. Phys. 107, 9275-9277 (1997)

Physics

Chemical Physics

2 EPS figures

Scientific paper

10.1063/1.475219

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.

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