Citation: TIAN Wen-Yu, LIU Xiao-Yu, LI Chun, WANG Lu-Hua, ZHENG Zhong, LIU Chun-Li. Comparison of the Poisson-Boltzmann and Donnan Models for Calculating the Ion Equilibrium between Compacted Bentonite Porewater and External Solution[J]. Acta Physico-Chimica Sinica, ;2013, 29(06): 1209-1218. doi: 10.3866/PKU.WHXB201304031 shu

Comparison of the Poisson-Boltzmann and Donnan Models for Calculating the Ion Equilibrium between Compacted Bentonite Porewater and External Solution

1.
Beijing National Laboratory for Molecular Sciences, Radiochemistry and Radiation Chemistry Key Laboratory for Fundamental Science, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China

Received Date: 29 January 2013
Available Online: 3 April 2013
Fund Project: 国家自然科学基金(11075006, 91026010) (11075006, 91026010)核设施退役和放射性废物治理科研专项(科工计[2007]840 号, [2012]851 号)资助项目 (科工计[2007]840 号, [2012]851 号)

The ion equilibrium at the interface of solution within compacted bentonite, and the external solution is an important factor influencing the diffusion of ionic species in the compacted bentonite. The ion equilibrium can be calculated by the Donnan model using macroscopic compacted bentonite parameters. By constructing a single pore type structure model for compacted bentonite, where the montmorillonite TOT-layers are depicted as a parallel array of rectangles, the ion equilibrium can also be calculated by the Poisson-Boltzmann (PB) model with a scale-defining variable H. We demonstrated that the ion equilibrium coefficients calculated by the PB model are always larger than those calculated by the Donnan model, and the models are linked by the factor H. The mathematical transition from the PB model to the Donnan model occurs in the limiting case H→0. The application of the two models to diffusion problem is also discussed, and the PB model is shown to be more realistic and suitable for solving actual diffusion problems.
- Bentonite,
- Porewater,
- Ion equilibrium,
- Donnan model,
- Poisson-Boltzmann model
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沈阳化工大学材料科学与工程学院沈阳 110142