Accession Number : ADA262293


Title :   Structure and Thermodynamics of the Soft Ion Model Electrolyte Solutions


Descriptive Note : Technical rept. no. 19, 30 Jun 1992-31 Mar 1993


Corporate Author : MINNESOTA UNIV MINNEAPOLIS DEPT OF CHEMICAL ENGINEERING AND MATERIALS SCIENCE


Personal Author(s) : Zhang, Lianrui R ; White, Henry S ; Davis, H T


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a262293.pdf


Report Date : 20 Mar 1993


Pagination or Media Count : 21


Abstract : A soft ion (SI) model of 1:1 electrolytes (0.1 to 5 molar concentration) has been studied by Grand Canonical Monte Carlo (GCMC) simulations and hypernetted chain (HNC) integral equation theory. Pair correlation functions, osmotic pressure, and mean activity coefficients have been calculated as a function of the repulsive soft core potential tau-n for N = 9 and 12 (soft ions) and N = infinity (hard ions). Results obtained by HNC theory for different electrolyte concentrations and soft core potentials are in excellent agreement with GCMC simulations. At high electrolyte concentration ( 1.0 M), the thermodynamic properties and pair correlation functions of the electrolytes axe strongly dependent on v. Activity coefficients obtained with a soft core repulsion potential are in good agreement with experimental data for 1:1 electrolytes. Comparison of GCMC results obtained using the minimum image (MI) and Ewald summation methods indicate that the less expensive MI method gives satisfactory results for medium to high electrolyte concentration.


Descriptors :   *STRUCTURAL PROPERTIES , *ELECTROLYTES , *THERMODYNAMIC PROPERTIES , SIMULATION , IONS , STRUCTURES , MATHEMATICAL ANALYSIS , PRESSURE , INTEGRAL EQUATIONS , EQUATIONS , OSMOTIC PRESSURE , IMAGES , MONTE CARLO METHOD , THEORY , CORES


Subject Categories : Physical Chemistry


Distribution Statement : APPROVED FOR PUBLIC RELEASE