An improved equilibrium-kinetics speciation algorithm for redox reactions in variably saturated subsurface flow systems

Computers and Geosciences

Volumn 25, Issue 6, 1999, Pages 655-666

  Xu, Tianfu ^a,b   Pruess, Karsten ^a   Brimhall, George ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Equilibrium kinetics; Reactive transport; Redox reactions; Speciation algorithm; Variably saturated subsurface flow

Indexed keywords

ALGORITHM; FLUID FLOW;

ALGORITHM; HYDROGEOCHEMISTRY; REACTIVE TRANSPORT;

EID: 0032809851     PISSN: 00983004     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0098-3004(99)00005-9     Document Type: Article

References (28)

1. Ague, J.J., Brimhall, G.H., 1989. Geochemical modeling of steady state and chemical reaction during supergene enrichment of porphyry copper deposits. Economical Geology 84, 506-528.
2. Appelo, C.A.J., 1994. Cation and proton exchange, pH variations and carbonate reactions in a freshening aquifer. Water Resources Research 30 (10), 2793-2805.
3. Brimhall, G.H., Alpers, C.N., Cunnigham, A.B., 1985. Analysis of supergene ore-forming processes and ground water solute transport using mass balance principles. Economical Geology 80, 1227-1256.
4. Cederberg, G.A., Street, R., Leckie, J.O., 1985. A groundwater mass transport and equilibrium chemistry model for multicomponent systems. Water Resources Research 21 (8), 1095-1104.
5. Engesgaard, P., Kipp L, K., 1992. A geochemical transport model for redox-controlled movement of mineral fronts in groundwater flow systems: a case of nitrate removal by oxidation of pyrite. Water Resources Research 28 (10), 2829-2843.
6. Gérard, F., Xu, T., Brimhall, G., Pruess, K., 1997. Modeling reactive chemical transport problems with the codes EQ3/6 and TRANQUI. Lawrence Berkeley Laboratory Report LBL-40505, Berkeley, CA, USA.
7. Johnson, J.W., Knauss, K.G., Glassley, W.E., Deloach, L.D., Tompson, A.F.B., 1998. Reactive transport modeling of plug-flow reactor experiments: quartz and tuff dissolution at 240°C. Journal of Hydrology 209, 81-111.
8. Lasaga, A.C., Soler, J.M., Ganor, J., Burch, T.E., Nagy, K.L., 1994. Chemical weathering rate laws and global geochemical cycles. Geochim. Cosmochim. Acta 58, 2361-2386.
9. Liu, C.W., Narasimhan, T.N., 1989. Redox-controlled multiple species reactive chemical transport. 1. Model development. Water Resources Research 25, 869-882.
10. Narasimhan, T.N., Witherspoon, P.N., 1976. An integrated finite difference method for analyzing fluid flow in porous media. Water Resources Research 12 (1), 57-64.
11. Nienhuis, P., Appelo, C.A.T., Willemsen, A., 1991. Program PHREEQM: Modified from PHREEQE for use in mixing cell flow tube. Free University, Amsterdam, The Netherlands.
12. Parkhurst, D.L., 1990. Ion association models and mean activity coefficients of various salts. In: Melchior, D.C., Bassett, R.L. (Eds.), Chemical Modeling in Aqueous Systems, ACS Symposium Series, 416. American Chemistry Society, Washington DC, pp. 30-40.
13. Parkhurst, D.L., Thorstenson, D.C., Plummer, L.N., 1980. PHREEQE: a computer program for geochemical calculations. US Geological Survey, Water Resources Investigation 80-96, 174 pp.
14. Potdevin, J.L., Chen, W., Park, A., Chen, Y., Ortoleva, P., 1992. CIRF: A general reaction-transport code: mineralization fronts due to the infiltration of reactive fluids. In: Kharaka, K., Maest, S. (Eds.), Water-Rock Interaction. Balkema, Rotterdam, The Netherlands, pp. 1047-1050.
15. Pruess, K., 1991. TOUGH2: a general numerical simulator for multiphase fluid and heat flow. Lawrence Berkeley Laboratory Report LBL-29400, Berkeley, CA, USA.
16. Reed, M.H., 1982. Calculation of multicomponent chemical equilibria and reaction processes in systems involving minerals, gases and aqueous phase. Geochimica et Cosmochimica Acta 46, 513-528.
17. Sevougian, S.D., Lake, L.W., Schechter, R.S., 1995. KGEOFLOW: a new reactive transport simulator for sandstone matrix acidizing. Soc. Petr. Eng., Production and facilities, February, pp. 13-19.
18. Simunek, J., Suares, D.L., 1994. Two-dimensional transport model for variably saturated porous media with major ion chemistry. Water Resources Research 30 (4), 1115-1133.
19. Sonnenthal, E., Spycher, N., Apps, J., Simmons, A., 1998. Thermo-Hydro-Chemical Predictive Analysis for the Drift-scale Heater Test. Level 4 milestone SPY289M4. Lawrence Berkeley Laboratory, Berkeley, CA, USA, 87 pp.
20. Steefel, C.I., Lasaga, A.C., 1994. A coupled model for transport of multiple chemical species and kinetic precipitation/ dissolution reactions with applications to reactive flow in single phase hydrothermal system. American Journal of Science 294, 529-592.
21. Tester, J.W., Worley, W.G., Robinson, B.A., Grigsby, C.O., Feerer, J.L., 1994. Correlating quartz dissolution kinetics in pure water from 25 to 625°C. Geochim. Cosmochim. Acta 58 (11), 2407-2420.
22. Walter, A.L., Frind, E.O., Blowes, D.W., Ptacek, C.J., Molson, J.W., 1994. Modeling of multicomponent reactive transport in groundwater. 2. Metal mobility in aquifers impacted by acidic mine tailings discharge. Water Resources Research 30 (11), 3149-3158.
23. White, S.P., 1995. Multiphase nonisothermal transport of systems of reacting chemicals. Water Resources Research 31, 1761-1772.
24. Wolery, T.J., 1992. EQ3/6, a software package for geochemical modeling of aqueous systems: package overview and installation guide (version 7.0). Lawrence Livermore Laboratory Report UCRL-MA-110662 PT I, livermore, CA, USA, 246 pp.
25. Xu, T., 1996. Modeling nonisothermal multicomponent reactive solute transport through variably saturated porous media. Ph.D. dissertation, University of La Coruña, La Coruña, Spain, 310 pp.
26. Xu, T., Gérard, F., Pruess, K., Brimhall, G., 1997. Modeling nonisothermal multiphase multispecies reactive chemical transport in geologic media. Lawrence Berkeley Laboratory Report LBL-40504, Berkeley, CA, USA, 79 pp.
27. Yeh, G.T., Tripathi, V.S., 1991. A model for simulating transport of reactive multispecies components: model development and demonstration. Water Resources Research 27 (12), 3075-3094.
28. Zysset, A., Stauffer, F., Dracos, T., 1994. Modeling of chemically reactive groundwater transport. Water Resources Research 30 (7), 2217-2228.