The ionization constant of water over wide ranges of temperature and density

Andrei V. Bandura, Serguei N. Lvov

Research output: Contribution to journalArticle

283 Citations (Scopus)

Abstract

A semitheoretical approach for the ionization constant of water, K W, is used to fit the available experimental data over wide ranges of density and temperature. Statistical thermodynamics is employed to formulate a number of contributions to the standard state chemical potential of the ionic hydration process. A sorption model is developed for calculating the inner-shell term, which accounts for the ion-water interactions in the immediate ion vicinity. A new analytical expression is derived using the Bragg-Williams approximation that reproduces the dependence of a mean ion solvation number on the solvent chemical potential. The proposed model was found to be correct at the zero-density limit. The final formulation has a simple analytical form, includes seven adjustable parameters, and provides good fitting of the collected K W data, within experimental uncertainties, for a temperature range of 0-800°C and densities of 0-1.2 g cm -3.

Original languageEnglish (US)
Pages (from-to)15-30
Number of pages16
JournalJournal of Physical and Chemical Reference Data
Volume35
Issue number1
DOIs
StatePublished - Sep 15 2006

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Ionization
Chemical potential
Ions
ionization
Water
water
ions
Statistical mechanics
Solvation
Hydration
sorption
Temperature
temperature
solvation
hydration
Sorption
formulations
thermodynamics
approximation
interactions

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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The ionization constant of water over wide ranges of temperature and density. / Bandura, Andrei V.; Lvov, Serguei N.

In: Journal of Physical and Chemical Reference Data, Vol. 35, No. 1, 15.09.2006, p. 15-30.

Research output: Contribution to journalArticle

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