Integral equation approaches to structure and thermodynamics of aqueous salt solutions

John Perkyns; B. Montgomery Pettitt

doi:10.1016/0301-4622(94)00056-5

Integral equation approaches to structure and thermodynamics of aqueous salt solutions

John Perkyns, B. Montgomery Pettitt

Research output: Contribution to journal › Review article › peer-review

32 Scopus citations

Abstract

Results for free energy, entropy, enthalpy and internal energy of salvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric salvation terms which together always contribute significantly to the free energy of hydration of ions.

Original language	English (US)
Pages (from-to)	129-146
Number of pages	18
Journal	Biophysical Chemistry
Volume	51
Issue number	2-3
DOIs	https://doi.org/10.1016/0301-4622(94)00056-5
State	Published - Aug 1994
Externally published	Yes

Keywords

Aqueous salt solutions
DRISM theory
Thermodynamics

ASJC Scopus subject areas

Biophysics
Biochemistry
Organic Chemistry

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10.1016/0301-4622(94)00056-5

Cite this

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title = "Integral equation approaches to structure and thermodynamics of aqueous salt solutions",

abstract = "Results for free energy, entropy, enthalpy and internal energy of salvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric salvation terms which together always contribute significantly to the free energy of hydration of ions.",

keywords = "Aqueous salt solutions, DRISM theory, Thermodynamics",

author = "John Perkyns and {Montgomery Pettitt}, B.",

note = "Funding Information: The authors thank the Robert A. Welch Foundation, the NIH, the NSF and the Texas Coordi- Funding Information: nating Board for partial support of this work. The NSF is thanked for local computational support. BMP acknowledges the Alfred P. Sloan foundation for support. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.",

year = "1994",

month = aug,

doi = "10.1016/0301-4622(94)00056-5",

language = "English (US)",

volume = "51",

pages = "129--146",

journal = "Biophysical Chemistry",

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TY - JOUR

T1 - Integral equation approaches to structure and thermodynamics of aqueous salt solutions

AU - Perkyns, John

AU - Montgomery Pettitt, B.

N1 - Funding Information: The authors thank the Robert A. Welch Foundation, the NIH, the NSF and the Texas Coordi- Funding Information: nating Board for partial support of this work. The NSF is thanked for local computational support. BMP acknowledges the Alfred P. Sloan foundation for support. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.

PY - 1994/8

Y1 - 1994/8

N2 - Results for free energy, entropy, enthalpy and internal energy of salvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric salvation terms which together always contribute significantly to the free energy of hydration of ions.

AB - Results for free energy, entropy, enthalpy and internal energy of salvation for monovalent ions in water have been studied by comparing DRISM theory results to those of RISM and ARISM theories. The greatly improved dielectric behavior in the DRISM case enabled the examination of realistically modeled salts at finite concentrations. The link between solvent structure and the entropy of solvent co-spheres was examined. Finally comparison with the Born free energy equation shows its virtues and flaws due to ignoring cavity formation and asymmetric salvation terms which together always contribute significantly to the free energy of hydration of ions.

KW - Aqueous salt solutions

KW - DRISM theory

KW - Thermodynamics

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DO - 10.1016/0301-4622(94)00056-5

M3 - Review article

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SN - 0301-4622

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EP - 146

JO - Biophysical Chemistry

JF - Biophysical Chemistry

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ER -

Integral equation approaches to structure and thermodynamics of aqueous salt solutions

Abstract

Keywords

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