Source :
The Journal of Chemical Physics
Abstract :
This paper concerns the "restricted primitive model" of 1-1 aqueous electrolyte solutions at concentrations
up to 2.0M. Monte Carlo data are compared with several recent theoretical treatments: those based
on the hypernetted-chain (HNC) equation and the Percus-Y evick-Allnatt (PYA) equation, the mean
spherical model, and the mode expansion and ʹi-ordering approaches. Some new theoretical calculations
are reported. The hypernetted-chain treatment appears to be the most successful of the integral equation
theories. Of particular interest is the observation of charge oscillation in the radial distribution functions
in both the HNC and Monte Carlo calculations. It is also noted that the cube-root concentration dependence
of the deviation from ideality, previously observed for real systems, occurs also in accurate treatments
of the primitive model. When the diameter of the ions is sufficiently large, the thermodynamic properties
of the restricted primitive model approach those of the corresponding uncharged system at very moderate
concentrations.
Title of Article :
Calculations on the "Restricted Primitive Model" for 1-1 Electrolyte Solutions
Author/Authors :
Rasaiah, J. C. , Card, D. N. , Valleau, J. P.
Author/Authors - جزئيات :
