与高岭石固相平衡的酸性天然地表水中铝的缓冲作用的计算机模拟

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

基于质量守恒以及电中性条件 ,采用化学平衡计算法 ,计算机模拟研究了高岭石固相平衡的酸性天然地表水中铝的缓冲作用对 p H值 ,酸中和容量 ANC和缓冲强度 β的影响 .讨论了影响酸性地表水 p H值估算的各种因素 ,如溶解硅酸的浓度 ,溶解总无机碳的浓度 ,溶解总氟和总有机碳的浓度及温度等 .模型被用于实际水样的分析 ,所得结果与实验值符合较好 .用

This paper presents a concise computer simulation which utilizes thermodynamic relationships coupled with mass balance and electroneutrality constraints to investigate the buffering function of aluminum in acidic natural waters euqilibria with mineral kaolinite. Various factors affecting theoretical prediction of the pH values are discussed, such as the concentration of dissolved silica, concentration of dissolved inorganic carbon and temperature. The model is verified by analyzing practical water samples. The pH calculated is in good agreement with the experimental results. The uncertainties in thermodynamic constants and measured input data are evaluted by the Monte Carlo simulation.