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

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.

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Hummer, Gerhard1, Author                 
Pratt, Lawrence R.1, Author
García, Angel E.1, Author
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1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, USA, ou_persistent22              

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 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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Language(s): eng - English
 Dates: 1997-05-121997-09-261997-12-01
 Publication Status: Issued
 Pages: 3
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.475219
BibTex Citekey: hummer_ion_1997
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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 107 (21) Sequence Number: - Start / End Page: 9275 - 9277 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226