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
1. [1]
  
  (1) Pusch, R. Clay Min. 1992, 27 (3), 353. doi: 10.1180/claymin.1992.027.3.08
2. [2]
  (2) Pusch, R. Geological Storage of Highly Radioactive Waste:Current Concepts and Plans for Radioactive Waste Disposal;Springer: Berlin, 2008; p 379.
3. [3]
  (3) Bradbury, M. H.; Baeyens, B. J. Contam. Hydrol. 2003, 61 (1-4), 329. doi: 10.1016/S0169-7722(02)00125-0
4. [4]
  (4) Overbeek, J. T. G. Prog. Biophys. Biophys. Chem. 1956, 6, 58.
5. [5]
  (5) Basser, P. J.; Grodzinsky, A. J. Biophys. Chem. 1993, 46 (1), 57.doi: 10.1016/0301-4622(93)87007-J
6. [6]
  (6) Dähnert, K.; Huster, D. J. Colloid Interface Sci. 1999, 215 (1),131. doi: 10.1006/jcis.1999.6238
7. [7]
  (7) Birgersson, M.; Karnland, O. Geochim. Cosmochim. Acta 2009,73 (7), 1908. doi: 10.1016/j.gca.2008.11.027
8. [8]
  (8) Boving, T. B.; Grathwohl, P. J. Contam. Hydrol. 2001, 53 (1-2),85. doi: 10.1016/S0169-7722(01)00138-3
9. [9]
  (9) Jardat, M.; Dufreche, J. F.; Marry, V.; Rotenberg, B.; Turq, P.Phys. Chem. Chem. Phys. 2009, 11 (12), 2023. doi: 10.1039/b818055e
10. [10]
  (10) McBride, M. B. Environmental Chemistry of Soils; OxfordUniversity Press: New York, 1994; p 406.
11. [11]
  (11) Van Loon, L. R.; Glaus, M. A.; Müller,W. Appl. Geochem.2007, 22 (11), 2536. doi: 10.1016/j.apgeochem.2007.07.008
12. [12]
  (12) Muurinen, A.; Penttilä-Hiltunen, P.; Uusheimo, K. Mater. Res.Soc. Symp. Proc. 1989, 127, 743.
13. [13]
  (13) Ishidera, T.; Miyamoto, S.; Sato, H. J. Nucl. Sci. Tech. 2008, 45 (7), 610. doi: 10.3327/jnst.45.610
14. [14]
  (14) Oscarson, D.W.; Hume, H. B.; Sawatsky, N. G.; Cheung, S. C.H. Soil Sci. Soc. Am. J. 1992, 56 (5), 1400. doi: 10.2136/sssaj1992.03615995005600050011x
15. [15]
  (15) Choi, J.W.; Oscarson, D.W. J. Cont. Hydrol. 1996, 22 (3-4),189. doi: 10.1016/0169-7722(95)00081-X
16. [16]
  (16) Kozaki, T.; Saito, N.; Fujishima, A.; Sato, S.; Ohashi, H.J. Cont. Hydrol. 1998, 35 (1-3), 67. doi: 10.1016/S0169-7722(98)00116-8
17. [17]
  (17) Kozaki, T.; Inada, K.; Sato, S.; Ohashi, H. J. Cont. Hydrol.2001, 47 (2-4), 159. doi: 10.1016/S0169-7722(00)00146-7
18. [18]
  (18) Molera, M.; Eriksen, T.; Jansson, M. Appl. Clay Sci. 2003, 23 (1-4), 69. doi: 10.1016/S0169-1317(03)00088-7
19. [19]
  (19) Peng, B.; Yu, Y. X. J. Chem. Phys. 2009, 131, 134703.doi: 10.1063/1.3243873
20. [20]
  (20) Yu, Y. X.;Wu, J. Z.; Gao, G. H. Chin. J. Chem. Eng. 2004,12 (5), 688.
21. [21]
  (21) Bhuiyan, L. B.; Outhwaite, C.W. J. Chem. Phys. 2002, 116,2650. doi: 10.1063/1.1433665
1. [1]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
2. [2]
  Junqiao Zhuo , Xinchen Huang , Qi Wang . Symbol Representation of the Packing-Filling Model of the Crystal Structure and Its Application. University Chemistry, 2024, 39(3): 70-77. doi: 10.3866/PKU.DXHX202311100
3. [3]
  Ruilin Han , Xiaoqi Yan . Comparison of Multiple Function Methods for Fitting Surface Tension and Concentration Curves. University Chemistry, 2024, 39(7): 381-385. doi: 10.3866/PKU.DXHX202311023
4. [4]
  Rui Li , Jiayu Zhang , Anyang Li . Two Levels of Understanding of Chemical Bonds: a Case of the Bonding Model of Hypervalent Molecules. University Chemistry, 2024, 39(2): 392-398. doi: 10.3866/PKU.DXHX202308051
5. [5]
  Wenliang Wang , Weina Wang , Sufan Wang , Tian Sheng , Tao Zhou , Nan Wei . “Schrödinger Equation – Approximate Models – Core Concepts – Simple Applications”: Constructing a Logical Framework and Knowledge Graph of Atom and Molecule Structures. University Chemistry, 2024, 39(8): 338-343. doi: 10.3866/PKU.DXHX202312084
6. [6]
  Zhaoxuan ZHU , Lixin WANG , Xiaoning TANG , Long LI , Yan SHI , Jiaojing SHAO . Application of poly(vinyl alcohol) conductive hydrogel electrolytes in zinc ion batteries. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 893-902. doi: 10.11862/CJIC.20240368
7. [7]
  Yuena Yang , Xufang Hu , Yushan Liu , Yaya Kuang , Jian Ling , Qiue Cao , Chuanhua Zhou . The Realm of Smart Hydrogels. University Chemistry, 2024, 39(5): 172-183. doi: 10.3866/PKU.DXHX202310125
8. [8]
  Xiaowu Zhang , Pai Liu , Qishen Huang , Shufeng Pang , Zhiming Gao , Yunhong Zhang . Acid-Base Dissociation Equilibrium in Multiphase System: Effect of Gas. University Chemistry, 2024, 39(4): 387-394. doi: 10.3866/PKU.DXHX202310021
9. [9]
  Lianghong Ye , Junqing Ni , Zhongyi Yan , Zhanming Zhang , Can Zhu , Mo Sun . Chemical Fuel-Driven Non-Equilibrium Color Change. University Chemistry, 2025, 40(3): 349-354. doi: 10.12461/PKU.DXHX202406109
10. [10]
  Yong Shu , Xing Chen , Sai Duan , Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102
11. [11]
  Limin Shao , Na Li . A Unified Equation Derived from the Charge Balance Equation for Constructing Acid-Base Titration Curve and Calculating Endpoint Error. University Chemistry, 2024, 39(11): 365-373. doi: 10.3866/PKU.DXHX202401086
12. [12]
  Ling Li , Guocheng Wang . 知识图谱与AI助教在无机化学混合式教学中的初步探索——以“沉淀溶解平衡”的教学为例. University Chemistry, 2025, 40(6): 1-8. doi: 10.12461/PKU.DXHX202407063
13. [13]
  Yuyao Wang , Zhitao Cao , Zeyu Du , Xinxin Cao , Shuquan Liang . Research Progress of Iron-based Polyanionic Cathode Materials for Sodium-Ion Batteries. Acta Physico-Chimica Sinica, 2025, 41(4): 100035-. doi: 10.3866/PKU.WHXB202406014
14. [14]
  Kai CHEN , Fengshun WU , Shun XIAO , Jinbao ZHANG , Lihua ZHU . PtRu/nitrogen-doped carbon for electrocatalytic methanol oxidation and hydrogen evolution by water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1357-1367. doi: 10.11862/CJIC.20230350
15. [15]
  Tengjiao Wang , Tian Cheng , Rongjun Liu , Zeyi Wang , Yuxuan Qiao , An Wang , Peng Li . Conductive Hydrogel-based Flexible Electronic System: Innovative Experimental Design in Flexible Electronics. University Chemistry, 2024, 39(4): 286-295. doi: 10.3866/PKU.DXHX202309094
16. [16]
  Qiang Zhou , Pingping Zhu , Wei Shao , Wanqun Hu , Xuan Lei , Haiyang Yang . Innovative Experimental Teaching Design for 3D Printing High-Strength Hydrogel Experiments. University Chemistry, 2024, 39(6): 264-270. doi: 10.3866/PKU.DXHX202310064
17. [17]
  Ji-Quan Liu , Huilin Guo , Ying Yang , Xiaohui Guo . Calculation and Discussion of Electrode Potentials in Redox Reactions of Water. University Chemistry, 2024, 39(8): 351-358. doi: 10.3866/PKU.DXHX202401031
18. [18]
  Qingyang Cui , Feng Yu , Zirun Wang , Bangkun Jin , Wanqun Hu , Wan Li . From Jelly to Soft Matter: Preparation and Properties-Exploring of Different Kinds of Hydrogels. University Chemistry, 2024, 39(9): 338-348. doi: 10.3866/PKU.DXHX202309046
19. [19]
  Junqing WEN , Ruoqi WANG , Jianmin ZHANG . Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 923-938. doi: 10.11862/CJIC.20240243
20. [20]
  Yueshuai Xu , Wei Liu , Xudong Chen , Zhikun Zheng . 水相中制备共价有机框架单晶的实验教学设计. University Chemistry, 2025, 40(6): 256-265. doi: 10.12461/PKU.DXHX202408045

Get Citation

PDF

XML

Metrics

PDF Downloads(608)
Abstract views(790)
HTML views(21)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142