Benchmark reactive transport simulations of a column experiment in compacted bentonite with multispecies diffusion and explicit treatment of electrostatic effects

Computational Geosciences

Volumn 19, Issue 3, 2015, Pages 535-550

  Alt Epping, P ^a   Tournassat, C ^b   Rasouli, P ^c   Steefel, C I ^d   Mayer, K U ^c   Jenni, A ^a   Mader U ^a   Sengor, S S ^e   Fernandez R ^f  

^a UNIVERSITY OF BERN   (Switzerland)

^b BRGM   (France)

^c UNIVERSITY OF BRITISH COLUMBIA   (Canada)

^d LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^e SOUTHERN METHODIST UNIVERSITY   (United States)

^f UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Bentonite clay; Electrical double layer; Reactive transport

Indexed keywords

BACKFILL; BENCHMARKING; BENTONITE; DISSOLUTION; EXPERIMENTAL STUDY; NUMERICAL MODEL; PRECIPITATION (CHEMISTRY); RADIOACTIVE WASTE; REACTION KINETICS; REACTIVE TRANSPORT; REPOSITORY; THERMODYNAMICS;

EID: 84933179467     PISSN: 14200597     EISSN: 15731499     Source Type: Journal    
DOI: 10.1007/s10596-014-9451-x     Document Type: Article

References (22)

1. Pusch, R., Karnland, O., Hökmark, H.: GMM – a general microstructural model for qualitative and quantitative studies of smectite clays. SKB Technical Report 90-43. Swedish Nuclear Fuel and Waste Management Corporation, Stockholm, Sweden (1990)
2. Bolt, G.H, de Haan, F.A.M.: Anion exclusion in soil. In: G.H. Bolt (ed.) Soil Chemistry: B. Physico chemical Models. Elsevier, Amsterdam (1982)
3. Van Loon, L.R, Glaus, M.A., Müller, W.: Anion exclusion effects in compacted bentonites: Towards a better understanding of anion diffusion. Appl. Geochem 22, 2536–2552 (2007)
4. Tournassat, C., Appelo, C.A.J.: Modelling approaches for anion-exclusion in compacted Na-bentonite. Geochim. Cosmochim. Acta 75, 3698–3710 (2011)
5. Keller, L.M., Seiphoori, A., Gasser, P., Lucas, F., Holzer, L., Ferrari, A.: The pore structure of compacted and partly saturated MX-80 bentonite at different dry densities. Clays Clay Miner. 62, 174–187 (2014)
6. Birgersson, M., Karnland, O.: Ion equilibrium between montmorillonite interlayer space and an external solution—consequences for diffusional transport. Geochim. Cosmochim. Acta 73, 1908–1923 (2009)
7. Parkhurst, D.L., Appelo, C.A.J.: Description of input and examples for PHREEQC Version 3–a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. http://purl.fdlp.gov/GPO/gpo37078 (2013)
8. Steefel, C.I., Appelo, C.A.J., Arora, B., Jacques, D., Kalbacher, T., Kolditz, O., Lagneau, V., Lichtner, P.C., Mayer, K.U., Meeussen, J.C.L., Molins, S., Moulton, D., Shao, H., Šimu̇nek, J., Spycher, N., Yabusaki, S.B., Yeh, G.T.: Reactive transport codes for subsurface environmental simulation. Comput. Geosci. doi:10.1007/s10596-014-9443-x (2014)
9. Appelo, C.A.J, Wersin, P.: Multicomponent diffusion modeling in clay systems with application to the diffusion of tritium, iodide, and sodium in opalinus clay. Environ. Sci. Technol. 41, 5002–5007 (2007)
10. Karnland, O., Olsson, S., Dueck, A., Birgersson, M., Nilsson, U., Hernan-Håkansson, T., Pedersen, K., Nilsson, S., Eriksen, T., Rosborg, B.: Long term test of buffer material at the Äspö hard rock laboratory, LOT project. Final report on the A2 test parcel. TR-09-29, SKB, www.skb.se. Stockholm, Sweden (2009)
11. Fernández, R., Mäder, U., Jenni, A.: Multi-component advective diffusive transport experiment in MX80 compacted bentonite: Method and results of 1st phase of experiment, Nagra Arbeitsbericht, NAB, 11-02. Nagra, Wettingen Switzerland (2011)
12. Mäder, U., Jenni, A., Fernández, R., de Soto, I.: Reactive transport in compacted bentonite: Porosity concepts, experiments and applications. Goldschmidt Conference Abstracts. (http://www.vmgoldschmidt.org/2012/index.htm) (2012)
13. Steefel, C.I., Maher, K.: Fluid-rock interaction: a reactive transport approach. Rev. Mineral. Geochem. 70, 485–532 (2009). doi:10.2138/rmg.2009.70.11
14. Mayer, K.U.: MIN3P user guide, University of British Columbia, Department of 413 Earth and Ocean Sciences (2010)
15. Lichtner, P.C.: FLOTRAN Users Manual: Two-phase non-isothermal coupled thermal-hydrologic-chemical (THC) reactive flow and transport code, Version 2. Los Alamos National Laboratory, Los Alamos, New Mexico (2007)
16. Molins, S., Trebotich, D., Steefel, C.I., Shen, C.: An investigation of the effect of pore scale flow on average geochemical reaction rates using direct numerical simulation. Water Resour. Res. 48, W03527 (2012). doi:10.1029/2011WR011404
17. Liu, C., Shang, J., Zachara, J.M.: Multispecies diffusion models: a study of uranyl species diffusion. Water Resour. Res. 47, W12514 (2011)
18. Applin, K.R.: The diffusion of dissolved silica in dilute aqueous solution. Geochimica et Cosmochimica Acta 51(8), 2147–2151 (1987)
19. Li, Y.-H., Gregory, S.: Diffusion of ions in sea water and in deep-sea sediments. Geochimica et Cosmochimica Acta 38(5), 703–714 (1974)
20. Tournassat, C., Neaman, A., Villieras, F., Bosbach, D., Charlet, L.: Nanomorphology of montmorillonite particles: Estimation of the clay edge sorption site density by low-pressure gas adsorption and AFM observations. Am. Mineral. 88(11-12), 1989–1995 (2003)
21. Bradbury, M.H., Baeyens, B.: Porewater chemistry in compacted re-saturated MX-80 bentonite. J. Contam. Hydrol. 61(1-4), 329–338 (2003)
22. Appelo, C.A.J., Van Loon, L.R., Wersin, P.: Multicomponent diffusion of a suite of tracers (HTO, Cl, Br, I, Na, Sr, Cs) in a single sample of opalinus clay. Geochimica Et Cosmochimica Acta 74, 1201–1219 (2010)