The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
Abstract
A polarizable potential function for the hydration of alkali and halide ions is developed on the basis of the recent SWM4-DP water model [Lamoureux, G.; MacKerell, A. D., Jr.; Roux, B. J. Chem. Phys. 2003, 119, 5185]. Induced polarization is incorporated using classical Drude oscillators that are treated as auxiliary dynamical degrees of freedom. The ions are represented as polarizable Lennard-Jones centers, whose parameters are optimized to reproduce the binding energies of gas-phase monohydrates and the hydration free energies in the bulk liquid. Systematic exploration of the parameters shows that the monohydrate binding energies can be consistent with a unique hydration free energy scale if the computed hydration free energies incorporate the contribution from the air/water interfacial electrostatic potential (-540 mV for SWM4-DP). The final model, which can satisfyingly reproduce both gas and bulk-phase properties, corresponds to an absolute scale in which the intrinsic hydration free energy of the proton is -247 kcal/mol.
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Citations
Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Thermodynamics of Ion Hydration as a Measure of Effective Dielectric Properties of Water
Noyes, R. M. (1962) · Journal of the American Chemical Society · doi:10.1021/ja00863a002 · Cited by 456
An experimental determination of absolute half-cell emf’s and single ion free energies of solvation
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The thermodynamics of solvation of ions. Part 2.—The enthalpy of hydration at 298.15 K
Marcus, Y. (1987) · Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases · doi:10.1039/f19878300339 · Cited by 247
Cited by
Kelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp063552y · Cited by 1,019
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Steinbrecher, T., Latzer, J., & Case, D. A. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300613v · Cited by 263
Accurate Determination of Ion Polarizabilities in Aqueous Solutions
Li, M., Zhuang, B., Lu, Y., Wang, Z.-G., & An, L. (2017) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.7b04111 · Cited by 53
Guellec, J., Elbahnsi, A., Tertre, M. L., Uguen, K., Gourlaouen, I., Férec, C., Ka, C., Callebaut, I., & Gac, G. L. (2019) · The FASEB Journal · doi:10.1096/fj.201901857r · Cited by 21
Metadata
- Authors
- Lamoureux, G., & Roux, B.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-01-27
- Volume
- 110
- Issue
- 7
- Pages
- 3308-3322
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2072430635
- Cited by
- 395
- References
- 4
- FWCI
- 13.53
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lamoureux, G., & Roux, B. (2006). Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp056043p
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