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Bo Jönsson

Professor emeritus

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A simple analysis of thermodynamic properties for classical plasmas: II. Validation

Author

  • R Penfold
  • Bo Jönsson
  • M Robins

Summary, in English

The generalized hole corrected Debye-Huckel theory (Penfold et al J. Stat. Mech. (2005) P06009) is implemented. Predictions of thermodynamic functions and simple structural properties compare favourably with results from closure of the Ornstein-Zernike integral equation in the mean spherical approximation, and with Monte Carlo simulation of the charged hard sphere primitive model. A strictly nonelectroneutral system was simulated using a conventional electrolyte program and the properties subsequently corrected for the configuration independent background terms. No convergence difficulties were encountered over the concentration range studied. With the new theory, activity coefficients of good accuracy can be obtained in a simple analytical form that is suitable for use with an approximate free energy density functional describing ion-ion correlations in screening atmospheres.

Department/s

  • Computational Chemistry

Publishing year

2005

Language

English

Publication/Series

Journal of Statistical Mechanics: Theory and Experiment

Document type

Journal article

Publisher

IOP Publishing

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Keywords

  • charged fluids (theory)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1742-5468