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Accession Number:
AD0743135
Title:
Optimized Cluster Expansions for Classical Fluids. 3. Applications to Ionic Solutions and Simple Liquids.
Corporate Author:
CALIFORNIA UNIV SAN DIEGO LA JOLLA DEPT OF CHEMISTRY
Report Date:
1972-05-23
Abstract:
In a previous paper the authors have derived a number of simple approximations for the thermodynamic and structural properties of liquids. Here they test the approximations by applying them to models for ionic solutions and atomic liquids and comparing the results with those obtained from Monte Carlo and molecular dynamics simulations. In particular, the pair-coorelation functions for 1-1 primitive model aqueous ionic solutions are calculated using the EXP approximation. The internal energy for 2-2 salts is obtained from the ORPAB2 approximation. The pair-correlation function for the Lennard-Jones fluid is calculated with the EXP approximation. Thus, the ORPAB2 approximation for the free energy and the EXP approximation for the pair correlation function provide a theory that is both very accurate and applicable to a wide variety of classical fluids.
Descriptive Note:
Technical rept.
Supplementary Note:
Prepared in cooperation with Illinois Univ., Urbana. School of Chemical Sciences. Sponsored in part by DARPA.
Pages:
0025
Distribution Statement:
Approved for public release; distribution is unlimited.
Contract Number:
N00014-69-A-0200-6018
Contract Number 2:
ARPA ORDER-1479
File Size:
0.88MB
