Alkali halides in water: Ion-solvent correlations and ion-ion potentials of mean force at infinite dilution

Bernard Pettitt, Peter J. Rossky

Research output: Contribution to journalArticle

467 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)5836-5844
Number of pages9
JournalThe Journal of Chemical Physics
Volume84
Issue number1
StatePublished - 1985
Externally publishedYes

Fingerprint

Alkali halides
alkali halides
Dilution
dilution
Ions
Water
Activity coefficients
water
ions
Thermodynamic properties
osmosis
thermodynamic properties
coefficients

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Alkali halides in water : Ion-solvent correlations and ion-ion potentials of mean force at infinite dilution. / Pettitt, Bernard; Rossky, Peter J.

In: The Journal of Chemical Physics, Vol. 84, No. 1, 1985, p. 5836-5844.

Research output: Contribution to journalArticle

@article{298baa274c0a448a8ac44b0f4f7dd0ea,
title = "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.",
author = "Bernard Pettitt and Rossky, {Peter J.}",
year = "1985",
language = "English (US)",
volume = "84",
pages = "5836--5844",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "1",

}

TY - JOUR

T1 - Alkali halides in water

T2 - Ion-solvent correlations and ion-ion potentials of mean force at infinite dilution

AU - Pettitt, Bernard

AU - Rossky, Peter J.

PY - 1985

Y1 - 1985

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=36549095343&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36549095343&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:36549095343

VL - 84

SP - 5836

EP - 5844

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

ER -