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程序用于求解电解质原始模型（即任意尺寸与电荷的带电硬球二元混合物）的结构与热力学特性。本程序通过混合牛顿-拉夫逊迭代法求解超网链方程（Hypernetted Chain Equation），所采用的算法兼具高效性与稳定性，尤其适用于给定体系下涉及宽温度区间或浓度区间的计算任务。

程序名称：HNCR
目录编号：ACGL_v1_0

问题描述
本程序针对任意尺寸与电荷的带电硬球二元混合物（电解质原始模型），计算其关联函数，并基于该类函数求解体系的热力学性质，包括内能、热力学势、压强与等温压缩率。

Mendeley数据中CPC库收录的该程序版本：
ACGL_v1_0; HNCR; 10.1016/0010-4655(92)90180-7

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019）。