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Alkali halides in water: Ion–solvent correlations and ion–ion potentials of mean force at infinite dilution
Abstract
Using the specialization of the extended RISM equation to infinitely dilute systems, we have calculated correlation functions and interionic potentials of mean force for a set of models corresponding to the first few alkali halides in water. From the results obtained at infinite dilution we calculate the lowest order corrections to the solution properties of the ions. Higher concentrations are explored by using the interionic potentials of mean force at infinite dilution as effective solvent mediated pair potentials. Our results indicate that certain thermodynamic properties, such as the mean activity coefficients and osmotic pressures, are quite sensitive to the details of both the theory and the potential models.
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Cited by
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions
Jensen, K. P., & Jorgensen, W. L. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct600252r · Cited by 451
Schneck, E., Horinek, D., & Netz, R. R. (2013) · The Journal of Physical Chemistry B · doi:10.1021/jp400790f · Cited by 115
Metadata
- Authors
- Pettitt, B. M., & Rossky, P. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1986-05-15
- Volume
- 84
- Issue
- 10
- Pages
- 5836-5844
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1973521187
- Cited by
- 541
- References
- 0
- FWCI
- 11.04
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Alkali halides in water: Ion–solvent correlations and ion–ion potentials of mean force at infinite dilution. https://app.cochat.ai/papers/10.1063/1.449894
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- Pettitt, B. M., & Rossky, P. J. (1986). Alkali halides in water: Ion–solvent correlations and ion–ion potentials of mean force at infinite dilution. The Journal of Chemical Physics. https://doi.org/10.1063/1.449894
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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