HNCR — a program to calculate the structure and thermodynamics of binary mixtures of charged hard spheres

Published: 01-01-1992| Version 1 | DOI: 10.17632/6hst7xhpjg.1
Contributors:
Enrique Lomba,
Johan S. Høye

Description

Abstract HNCR is a program to determine the structure and thermodynamics of the primitive model of electrolytes, i.e. binary mixtures of charged hard spheres with arbitrary sizes and charges. This is achieved by solving the hypernetted chain equation by means of a hybrid Newton-Raphson procedure. The algorithm used is both fast and stable, and it is particularly useful for calculations involving a wide range of temperatures or concentrations for a given system. Title of program: HNCR Catalogue Id: ACGL_v1_0 Nature of problem The problem is the calculation of the correlation functions in a binary mixture of charged hard spheres with arbitrary sizes and charges (primitive model of electrolytes). From these, the thermodynamic properties of the system (internal energy, thermodynamics potentials, pressure and isothermal compressibility) are evaluated. Versions of this program held in the CPC repository in Mendeley Data ACGL_v1_0; HNCR; 10.1016/0010-4655(92)90180-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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