Thermodynamics

A predictive model for the excess gibbs free energy of fully dissociated electrolyte solutions

  1. Meng-Ting Hsieh,
  2. Shiang-Tai Lin*

Article first published online: 16 JUN 2010

DOI: 10.1002/aic.12325

Issue

AIChE Journal

AIChE Journal

Volume 57, Issue 4, pages 1061–1074, April 2011

Additional Information

How to Cite

Hsieh, M.-T. and Lin, S.-T. (2011), A predictive model for the excess gibbs free energy of fully dissociated electrolyte solutions. AIChE J., 57: 1061–1074. doi: 10.1002/aic.12325

Author Information

  1. Dept. of Chemical Engineering, National Taiwan University, Taipei, Taiwan 10617, Taiwan

*Dept. of Chemical Engineering, National Taiwan University, Taipei, Taiwan 10617, Taiwan

Publication History

  1. Issue published online: 10 MAR 2011
  2. Article first published online: 16 JUN 2010
  3. Manuscript Revised: 4 JUN 2010
  4. Manuscript Received: 1 AUG 2009

Funded by

  • NSC. Grant Numbers: 97-2221-E-002-085, 98-2221-E-002-087-MY3
  • The National Science Council of Taiwan and computation resources from the National Center for High-Performance Computing of Taiwan

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

View Full Article (HTML) Get PDF (381K)

Keywords:

  • electrolyte;
  • mean activity coefficient;
  • osmotic coefficient;
  • Pitzer-Debye-Hückel;
  • COSMO-SAC

Abstract

In this work, we show that the mean activity coefficient, osmotic coefficient, and vapor pressure of aqueous electrolyte solutions can be successfully predicted through combining the Pitzer-Debye-Hückel model for long-range interactions and the modified COSMO-SAC model for short-range interactions. This method contains only a small number (13) of universal parameters to describe various types of interactions between different species, such as ions, hydrogen-bonding species, and non-hydrogen bonding species. This approach does not require any pair interaction parameters between species and does not contain any ion specific parameter other than the element radius. We have examined this method for the properties of three types of systems, including a single salt in water, mixture salts in water, and a single salt in solvent mixtures containing water and alcohols. The predicted results are found to be in good agreement with those from experiments over wide ranges of concentration and temperature. This model is, in principle, applicable to all types of electrolyte solutions and is especially useful for property estimation for cases when no experimental data are available. © 2010 American Institute of Chemical Engineers AIChE J, 2011

View Full Article (HTML) Get PDF (381K)