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

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)

摘要：HNCR是一款旨在确定电解质原始模型（即任意大小和电荷的带电硬球二元混合物）的结构与热力学性质的程序。该程序通过混合牛顿-拉夫森法求解超网链方程来实现。所采用的算法既快速又稳定，尤其适用于涉及特定系统在广泛温度或浓度范围内的计算。程序名称：HNCR
目录编号：ACGL_v1_0
问题性质：本问题涉及计算带电硬球二元混合物（电解质原始模型）中的相关函数。据此，评估系统的热力学性质（内能、热力学势、压力和等温压缩率）。
Mendeley数据中 CPC 仓库中保存的该程序版本：ACGL_v1_0; HNCR; 10.1016/0010-4655(92)90180-7
该程序已从贝尔法斯特女王大学所持有的 CPC 程序库中导入（1969-2019）