Hypernetted chain theory for electrolyte solutions: a new approach between continuous and discrete solvent models
W Kunz; J M'Halla; S Ferchiou; W Kunz; Lab. d'Electrochimie, Univ. Pierre et Marie Curie, Paris, France; J M'Halla; Lab. d'Electrochimie, Univ. Pierre et Marie Curie, Paris, France; S Ferchiou; Lab. d'Electrochimie, Univ. Pierre et Marie Curie, Paris, France
Журнал:
Journal of Physics: Condensed Matter
Дата:
1991-10-07
Аннотация:
A new type of HNC calculation is proposed in which the variation of the solvation energies with salt and solvent concentration is taken into account. This is done by means of a self-consistent calculation of the distance dependent permittivity function around a central ion. The theory yields ion-ion as well as ion-solvent correlation functions and concentration dependent permittivities. In contrast to HNC calculations with a completely discrete-solvent model, the program requires only a small amount of computing power.
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