Pitzer热力学模型介绍及其在盐水体系相图计算中的应用

Application of Pitzer Thermodynamic Model for Calculating Phase Diagram of Salt-water System

文章详细介绍了Pitzer热力学模型的计算原理和推导过程.并用该热力学模型计算了存在二级电离平衡的H2SO4-H2O体系的水活度数据.计算过程体现了HSO4-物种的引入对准确计算体系的水活度至关重要.该二元体系的模型参数范围也由0～55℃扩展到0～100℃.结果表明：模型计算值与实验值十分吻合,Pitzer热力学模型以及重新确定的模型参数能够很好的描述和预测H2SO4-H2O体系在多温下的热力学性质.

In the paper, the Pitzer thermodynamic model was introduced and used to simulate and predict the water activity of the complex H2SO4-H2O system, which has two dissociation equilibria. The species HSO4^- in the dissociation equilibrium must be incorporated in the calculation process. The temperature range of the model parameters were also enlarged from （up to 55 ℃） to （up to 100 ℃）. Good agreements between the experimental results and the model support the reliability of the predicted values.