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

Penfold, R ; Jönsson, Bo LU and Robins, M (2005) In Journal of Statistical Mechanics: Theory and Experiment
Abstract
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... (More)
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. (Less)
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
charged fluids (theory)
in
Journal of Statistical Mechanics: Theory and Experiment
publisher
IOP Publishing
external identifiers
  • wos:000230405800007
  • scopus:22144495442
ISSN
1742-5468
DOI
10.1088/1742-5468/2005/06/P06010
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
e8bc03b7-dca9-45d3-b244-3d125674db62 (old id 233417)
date added to LUP
2016-04-01 15:54:18
date last changed
2020-01-12 18:50:43
@article{e8bc03b7-dca9-45d3-b244-3d125674db62,
  abstract     = {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.},
  author       = {Penfold, R and Jönsson, Bo and Robins, M},
  issn         = {1742-5468},
  language     = {eng},
  publisher    = {IOP Publishing},
  series       = {Journal of Statistical Mechanics: Theory and Experiment},
  title        = {A simple analysis of thermodynamic properties for classical plasmas: II. Validation},
  url          = {http://dx.doi.org/10.1088/1742-5468/2005/06/P06010},
  doi          = {10.1088/1742-5468/2005/06/P06010},
  year         = {2005},
}