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

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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.

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Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi

Nyckelord

Originalspråkengelska
TidskriftJournal of Statistical Mechanics: Theory and Experiment
StatusPublished - 2005
PublikationskategoriForskning
Peer review utfördJa