A site-site theory for finite concentration saline solutions

John Perkyns, Bernard Pettitt

Research output: Contribution to journalArticle

238 Citations (Scopus)

Abstract

A liquid state theory based on site-site integral equations is constructed to have the asymptotics given by angular expansion theory. This results in a theory which shows dielectric consistency, e.g., the dielectric constant as viewed from the solvent is the same as that viewed by the ions. Such consistency is lacking in other extended reference interaction site model (XRISM)-based theories and leads to unrealistic structural predictions. The Kirkwood-Buff route to thermodynamics is used and allows a physical partitioning of the terms responsible for the solvation process. Sample results for a 1-1 salt are given.

Original languageEnglish (US)
Pages (from-to)7656-7666
Number of pages11
JournalThe Journal of Chemical Physics
Volume97
Issue number10
StatePublished - 1992
Externally publishedYes

Fingerprint

Solvation
Sodium Chloride
Integral equations
Permittivity
Salts
Thermodynamics
Ions
Liquids
solvation
integral equations
routes
permittivity
salts
thermodynamics
expansion
liquids
predictions
ions
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A site-site theory for finite concentration saline solutions. / Perkyns, John; Pettitt, Bernard.

In: The Journal of Chemical Physics, Vol. 97, No. 10, 1992, p. 7656-7666.

Research output: Contribution to journalArticle

@article{206ccfb9612b4c26ac8cf230bc66f4e3,
title = "A site-site theory for finite concentration saline solutions",
abstract = "A liquid state theory based on site-site integral equations is constructed to have the asymptotics given by angular expansion theory. This results in a theory which shows dielectric consistency, e.g., the dielectric constant as viewed from the solvent is the same as that viewed by the ions. Such consistency is lacking in other extended reference interaction site model (XRISM)-based theories and leads to unrealistic structural predictions. The Kirkwood-Buff route to thermodynamics is used and allows a physical partitioning of the terms responsible for the solvation process. Sample results for a 1-1 salt are given.",
author = "John Perkyns and Bernard Pettitt",
year = "1992",
language = "English (US)",
volume = "97",
pages = "7656--7666",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "10",

}

TY - JOUR

T1 - A site-site theory for finite concentration saline solutions

AU - Perkyns, John

AU - Pettitt, Bernard

PY - 1992

Y1 - 1992

N2 - A liquid state theory based on site-site integral equations is constructed to have the asymptotics given by angular expansion theory. This results in a theory which shows dielectric consistency, e.g., the dielectric constant as viewed from the solvent is the same as that viewed by the ions. Such consistency is lacking in other extended reference interaction site model (XRISM)-based theories and leads to unrealistic structural predictions. The Kirkwood-Buff route to thermodynamics is used and allows a physical partitioning of the terms responsible for the solvation process. Sample results for a 1-1 salt are given.

AB - A liquid state theory based on site-site integral equations is constructed to have the asymptotics given by angular expansion theory. This results in a theory which shows dielectric consistency, e.g., the dielectric constant as viewed from the solvent is the same as that viewed by the ions. Such consistency is lacking in other extended reference interaction site model (XRISM)-based theories and leads to unrealistic structural predictions. The Kirkwood-Buff route to thermodynamics is used and allows a physical partitioning of the terms responsible for the solvation process. Sample results for a 1-1 salt are given.

UR - http://www.scopus.com/inward/record.url?scp=36449009271&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36449009271&partnerID=8YFLogxK

M3 - Article

VL - 97

SP - 7656

EP - 7666

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

ER -