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Ion sizes and finite-size corrections for ionic-solvation free energies
Open accessAbstract
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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Citations
Cited by
Yeh, I.-C., & Hummer, G. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp0477147 · Cited by 1,522
Self-citationComputational electrochemistry: prediction of liquid-phase reduction potentials
Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. J., & Truhlar, D. G. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp01572j · Cited by 508
Hydrolysis of Ferric Ion in Water and Conformational Equilibrium
Martin, R. L., Hay, P. J., & Pratt, L. R. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp980229p · Cited by 485
Self-citationClassical Electrostatics for Biomolecular Simulations
Cisneros, G. A., Karttunen, M., Ren, P., & Sagui, C. (2014) · Chemical Reviews · doi:10.1021/cr300461d · Cited by 259
Rocklin, G. J., Mobley, D. L., Dill, K. A., & Hünenberger, P. H. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4826261 · Cited by 234
Metadata
- Authors
- Hummer, G., Pratt, L. R., & García, A. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-12-01
- Volume
- 107
- Issue
- 21
- Pages
- 9275-9277
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2068441201
- Cited by
- 201
- References
- 0
- FWCI
- 5.77
- Type
- journal article
- Language
- en
- Open access
- green
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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. https://doi.org/10.1063/1.475219
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