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Article
A Molecular Debye-Hückel Theory and Its Applications to Electrolyte Solutions
Journal of Chemical Physics
  • Tiejun Xiao, Iowa State University
  • Xueyu Song, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2011
DOI
10.1063/1.3632052
Abstract

In this report, a molecular Debye-Hückel theory for ionic fluids is developed. Starting from the macroscopic Maxwell equations for bulk systems, the dispersion relation leads to a generalized Debye-Hückel theory which is related to the dressed ion theory in the static case. Due to the multi-pole structure of dielectric function of ionic fluids, the electric potential around a single ion has a multi-Yukawa form. Given the dielectric function, the multi-Yukawa potential can be determined from our molecular Debye-Hückel theory, hence, the electrostatic contributions to thermodynamic properties of ionic fluids can be obtained. Applications to binary as well as multi-component primitive models of electrolyte solutions demonstrated the accuracy of our approach. More importantly, for electrolyte solution models with soft short-ranged interactions, it is shown that the traditional perturbation theory can be extended to ionic fluids successfully just as the perturbation theory has been successfully used for short-ranged systems.

Comments

The following article appeared in Journal of Chemical Physics 135 (2011): 104104, and may be found at doi:10.1063/1.3632052.

Rights
Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Language
en
File Format
application/pdf
Citation Information
Tiejun Xiao and Xueyu Song. "A Molecular Debye-Hückel Theory and Its Applications to Electrolyte Solutions" Journal of Chemical Physics Vol. 135 (2011) p. 1 - 14
Available at: http://works.bepress.com/xueyu-song/8/