dorsal/arxiv
View SchemaIon Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies
| Authors | Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcia |
|---|---|
| Categories | |
| ArXiv ID | physics/9709042 |
| URL | https://arxiv.org/abs/physics/9709042 |
| DOI | 10.1063/1.475219 |
| Journal | J. Chem. Phys. 107, 9275-9277 (1997) |
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.
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"abstract": "Free energies of ionic solvation calculated from computer simulations exhibit\na strong system size dependence. We perform a finite-size analysis based on a\ndielectric-continuum model with periodic boundary conditions. That analysis\nresults in an estimate of the Born ion size. Remarkably, the finite-size\ncorrection applies to systems with only eight water molecules hydrating a\nsodium ion and results in an estimate of the Born radius of sodium that agrees\nwith the experimental value.",
"arxiv_id": "physics/9709042",
"authors": [
"Gerhard Hummer",
"Lawrence R. Pratt",
"Angel E. Garcia"
],
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"physics.chem-ph"
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"doi": "10.1063/1.475219",
"journal_ref": "J. Chem. Phys. 107, 9275-9277 (1997)",
"title": "Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies",
"url": "https://arxiv.org/abs/physics/9709042"
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