High asymmetric electrolytes: Beyond the hypernetted chain integral equation

Journal Article · Wed Apr 25 04:00:00 EDT 1990 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00165a022· OSTI ID:6652526

Rescic, J; Vlachy, V ^[1]; Haymet, A D.J. ^[2]

---

1. Univ. E. Kardelj, Ljubljana (Yugoslavia)
2. Univ. of Utah, Salt Lake City (USA)

Corrections to the hypernetted chain (HNC) integral equation, based on an approximation for the sum of bridge graphs, have been evaluated for a model electrolyte solution asymmetric in both charge and size. The system was previously studied by the HNC integral equation and by the Monte Carlo simulation technique. The approximations for the sum of the bridge graphs are used, together with the Ornstein-Zernike equation, to obtain new pair correlation functions. The effect brought about by the approximate bridge functions is significant. The corrected correlation functions are in much better agreement with the simulation results than the predictions of the usual, unmodified HNC equation. Accordingly, this improved theory may yield more reliable analysis of the experimental data.

• OSTI ID: 6652526
• Journal Information: Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 112:9; ISSN 0002-7863; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400400* -- Electrochemistry
ASYMMETRY
CALCULATION METHODS
CORRELATION FUNCTIONS
ELECTROLYTES
EQUATIONS
FUNCTIONS
INTEGRAL EQUATIONS
MATHEMATICAL MODELS
STRUCTURAL MODELS