Ion sizes and finite-size corrections for ionic-solvation free energies

Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E.

doi:10.1063/1.475219

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Ion sizes and finite-size corrections for ionic-solvation free energies

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Hummer, G., Pratt, L. R., & García, A. E. (1997). Ion sizes and finite-size corrections for ionic-solvation free energies. The Journal of Chemical Physics, 107(21), 9275-9277. doi:10.1063/1.475219.

Cite as: https://hdl.handle.net/21.11116/0000-0009-0C4A-8

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.