MINEQL+软件在地球化学研究中的应用

本文综述了MINEQL 软件的发展历史、理论基础、功能、计算的典型类型及其在地球化学中的一些应用实例。它的理论基础是化学平稳原理，包括质量平衡、能量守恒和电荷守恒定律，以及热力学上的其它一些考虑。同时介绍了该软件在处理溶液吸附问题中的理论基础，以及所包含的三种常见表面络合模型一恒电容、双层及三层模型的相同点及差异性，并运用该软件模拟了Cu^2-在水合氧化铁上的吸附行为，模拟结果与实验结果能较好地吻合。

MINEQL+ and its Application in Geochemical Research

This paper summarized the evolution history of MINEQL+ software, its theoretic basis, functions, classic calculation types and some application examples in geochemistry studies. The theoretic basis is chemical equilibrium theory including mass balance, energy and charge conversation law, and other thermodynamic considerations. The theoretic basis on which the software deals with adsorption problems in aqueous solution and the similarities and differences of three common surface complexation models that it comprises-Constant Capacitance, Two-Layer and Triple-Layer model were also introduced. The behavior of Cu~(2+) adsorption upon hydrous ferric oxides was simulated by MINEQL+, and the results were well consistent with the experimental data.