Integral equation approaches to structure and thermodynamics of aqueous salt solutions

John Perkyns, B. Montgomery Pettitt

Research output: Contribution to journalReview article

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

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Keywords

  • Aqueous salt solutions
  • DRISM theory
  • Thermodynamics

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Organic Chemistry

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