## 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.

Original language | English |
---|---|

Article number | 06010 |

Number of pages | 18 |

Journal | Journal of Statistical Mechanics: Theory and Experiment |

DOIs | |

Publication status | Published - Jun 2005 |

## Keywords

- charged fluids (theory)
- MEAN SPHERICAL MODEL
- CHARGED HARD SPHERES
- ORNSTEIN-ZERNIKE RELATION
- PAIR CORRELATION-FUNCTION
- DEBYE-HUCKEL THEORY
- ELECTROLYTE-SOLUTIONS
- ASYMMETRIC ELECTROLYTES
- POLYELECTROLYTE SOLUTIONS
- COLLOIDAL SUSPENSIONS
- ACTIVITY-COEFFICIENTS