A semi-empirical molecular statistical thermodynamic model for calculating standard molar Gibbs energies of aqueous species above and below the critical point of water

Serguei N. Lvov, Derek M. Hall, Andrei V. Bandura, Isaac K. Gamwo

Research output

1 Citation (Scopus)

Abstract

An increasing number of industrial applications rely on controlling solutes in water above and below its critical point. Processes such as hydrothermal synthesis, steam power generation and ultra-high enthalpy geothermal power are all influenced by factors such as mineral precipitation, pH and solute speciation. The supercritical point of water is remarkable in that slight changes in temperature and pressure can cause dramatic changes in some solute properties. Here, it was found that our approach reliant on molecular statistical thermodynamic expressions for hard sphere (HS), ion-dipole and dipole-dipole interactions via mean spherical approximation (MSA) provided excellent agreement to available experimental data. In addition to model parameters having some physical meaning, this approach used less adjustable parameters than the well-known Helgeson-Kirkham-Flowers (HKF) model. Furthermore, the model was used to obtain standard thermodynamic values for HCl0(aq), KCl0(aq) and NaOH0(aq) ion pairs. In total, modeling parameters for 10 different aqueous species were obtained to demonstrate the capabilities of the approach.

Original languageEnglish
Pages (from-to)62-73
Number of pages12
JournalJournal of Molecular Liquids
Volume270
DOIs
Publication statusPublished - 15 Nov 2018

Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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