Ion sizes and finite-size corrections for ionic-solvation free energies
Journal Article
·
· Journal of Chemical Physics
- Theoretical Division, MS K710, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
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. {copyright} {ital 1997 American Institute of Physics.}
- OSTI ID:
- 552975
- Journal Information:
- Journal of Chemical Physics, Vol. 107, Issue 21; Other Information: PBD: Dec 1997
- Country of Publication:
- United States
- Language:
- English
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