几个常用地球化学模拟软件的比较

Comparison of Several Well-Known Geochemical Modeling Codes

利用地球化学模拟软件进行核素迁移研究是高放废物地质处置中一个重要的研究内容。本工作对几个常见的地球化学模拟软件CHEMSPEC、EQ3/6、MINEQL+和VMINTEQ的原理、结构、功能和特点进行了比较,并利用这4个软件对几个实例进行了具体的计算。计算结果的差别,主要来源于数据库中数据的不同。对于常压下的模拟计算而言,数据库中标准状态下平衡常数、温度校正方程以及活度系数校正方程等的差别,都会带来计算结果的偏差。对标准状态下的稀溶液,各个软件的计算结果基本一致。

Geochemical modeling codes for radionuclide migration play an important role in studying geological disposal of high level radioactive waste.The principles,structures,functions and features of several geochemical modeling codes,i.e.CHEMSPEC,EQ3/6,MINEQL＋ and VMINTEQ were compared.The tests of these four codes with several examples show that the different results mainly come from the differences in thermodynamic data bases such as the differences in equilibrium constants,temperature correction data and activity coefficients.For sufficiently dilute solutions under standard state,good agreement is reached for all results obtained from the four modeling codes.