与高岭石固相平衡的酸性天然地表水中铝形态分布的计算机模拟

Computer Simulation of the Speciation of Aluminum in Acidic Natural Waters in Equilibria with the Mineral Phase Kaolinite

基于热力学平衡计算 ,用计算机模拟研究了与高岭石固相平衡的酸性天然地表水中铝的形态分布 ,讨论了影响铝形态分布的各种因素 .同三水铝石固相平衡相比 ,与高岭石固相平衡的酸性天然地表水中 ,铝的形态分布与溶解硅酸的浓度密切相关 ,聚合态铝浓度较低 ,总溶解铝浓度明显减小约 2个数量级 .模型被用于实际水样的分析 ,所得结果与实验值符合较好 .最后用MonteCarlo模拟考察了由于平衡常数的选择而带来的不确定性 .

This paper presents a computer simulation to investigate the speciation of aluminum in acidic natural waters equilibria with mineral kaolinite based on the chemical equilibrium calculation. Various factors affecting the distribution and concentrations of aluminum complexes are discussed. Compared with the case of equilibria with gibbsite, some unique characteristics are discovered. This simulation has been verified by analyzing practical water samples and found in near perfect agreement with the experimental results. The uncertainties in thermodynamic constants are evaluated by the Monte Carlo simulation.