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引用本文:刘锋,毕树平,汤伟.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.湖泊科学,2000,12(4):311-320. DOI:10.18307/2000.0404
LIU Feng,BI Shuping,TANG Wei.Computer Simulation of the Speciation of Aluminum in Acidic Natural Waters in Equil ibria with the Mineral Phase Kaolinite. J. Lake Sci.2000,12(4):311-320. DOI:10.18307/2000.0404
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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
刘锋, 毕树平, 汤伟
南京大学化学系, 南京210093
摘要:
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.
关键词:  铝形态分布  高岭石平衡  酸性天然水  Monte Carlo模拟  计算机模拟
DOI:10.18307/2000.0404
分类号:
基金项目:国家自然科学基金资助课题(49831005,29777013)
Computer Simulation of the Speciation of Aluminum in Acidic Natural Waters in Equil ibria with the Mineral Phase Kaolinite
LIU Feng, BI Shuping, TANG Wei
Departmentof Chemistry, Nanjing University, Nanjing 210093, P.R.China
Abstract:
This paper presents a computer simulation to invest ig ate the speciation of aluminum in acidic natural waters equilibria with mineral kaolinite based on the chemical equilibrium calculation. Various factors affect ing the dist ribution and concent rations of aluminum complexes are discussed. Compared with the case of equilibria with gibbsite, some unique characterist ics are discovered. This simulation has been verified by analyzing practical water samples and found in near-perfect ag reement with the experimental result s.The uncertainties in thermodynamic constant s are evaluated by the Monte Carlo simulation.
Key words:  Aluminum speciation  acidnatural waters  kaolinite  Monte Carlo simulation  computer simulation
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