Integral equation approaches to structure and thermodynamics of aqueous salt solutions

John Perkyns, Bernard Pettitt

Research output: Contribution to journalArticle

31 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)129-146
Number of pages18
JournalBiophysical Chemistry
Volume51
Issue number2-3
DOIs
StatePublished - 1994
Externally publishedYes

Fingerprint

Entropy
Thermodynamics
Free energy
Integral equations
integral equations
Salts
free energy
Ions
salts
thermodynamics
entropy
internal energy
Hydration
hydration
energy
Water
Enthalpy
ions
examination
enthalpy

Keywords

  • Aqueous salt solutions
  • DRISM theory
  • Thermodynamics

ASJC Scopus subject areas

  • Biochemistry
  • Biophysics
  • Physical and Theoretical Chemistry

Cite this

Integral equation approaches to structure and thermodynamics of aqueous salt solutions. / Perkyns, John; Pettitt, Bernard.

In: Biophysical Chemistry, Vol. 51, No. 2-3, 1994, p. 129-146.

Research output: Contribution to journalArticle

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