Continuum formulation of multicomponent-multiphase reactive transport

Reviews in Mineralogy

Volumn 34, Issue , 1996, Pages

  Lichtner, Peter C ^a  

^a Center for Nuclear Waste Regulatory Analyses   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 27244447775     PISSN: 02750279     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (86)

1. Aagaard P., and Helgeson, H.C. (1982) Thermodynamic and kinetic constraints on reaction rates among minerals and aqueous solutions. I. Theoretical considerations. American Journal of Science, 282:237-285.
2. Alpers, C.N., Nordstrom, D.K., and Thompson, J.M. (1994) Seasonal variations of Zn/Cu ratios in acid mine water from Iron Mountain, California, in Alpers, C.N. and Blowes, D.W., editors, Environmental Geochemistry of Sulfide Oxidation. ACS, 550:324-344.
3. Aris, R. and Mah, R.H.S. (1963) Independence of chemical reactions. I & EC Fundamentals, 2:90-94.
4. Bahr, J.M. and Rubin, J. (1987) Direct comparison of kinetic and local equilibrium formulations for solute transport affected by surface reactions. Wat. Res. Res., 23:438-452.
5. Balashov, V.M., and Lichtner, P.C. (1992) Ghost zones in multicomponent systems. In preparation.
6. Basolo F. and Pearson R.G. (1967) Mechanisms of Inorganic Reactions: A study of metal complexes in solution, 2nd ed. Wiley, New York, 701 pp.
7. Bear, J. (1972) Dynamics of fluids in porous media. Elsevier. 764 pp.
8. Bird, R.B., Stewart, W.E., and Lightfoot, E.N. (1960) Transport phenomena. John Wiley and Sons, New York, N. Y.
9. Borkovec, M., and Westall, J. (1983) Solution of the Poisson-Boltzmann equation for surface excesses of ions in the diffuse layer at the oxide-electrolyte interface. J. Electroanal. Chem., 150:325-337.
10. Daccord, G. (1987) Chemical dissolution of a porous medium by a reactive fluid. Physical Review Letters, 58:479-482.
11. Daccord, G., and Lenormand, R. (1987) Fractal patterns from chemical dissolution. Nature, 325:41-43.
12. Dagan, G. (1989) Flow and Transport in Porous Formations. Springer-Verlag, 465 pp.
13. Damköhler, Von G. (1936) Einflüsse der strömung, diffusion und des wärmeüberganges auf die leistung von reactionsöfen. Zeitschrift Elektrochem. 42:846-862.
14. Denbigh, K. (1981) The Principles of Chemical Equilibrium. Cambridge University Press, Fourth Edition, 494 pp.
15. Dzombak, D.A. and Morel, F.M. (1990) Surface Complex Modeling, Hydrous Ferric Oxide. Wiley-Interscience, New York.
16. De Donder, T. Leçons de Thermodynamique et de Chimie Physique (new edition by F.H. van den Dungen and G. Van Lerberghe) (Paris, 1920).
17. Fletcher, C.A.J. (1991) Computational techniques for fluid dynamics, Volume I: Fundamental and general techniques. Springer-Verlag, 401 pp.
18. Frantz, J.D., and Mao, H.K. (1975) Bimetasomatism resulting from intergranular diffusion: Multimineralic zone sequences. In Carnegie Institution of Washington Year Book 74, 1974-1975, No. 1675, 417-432.
19. Frantz, J.D., and Mao, H.K. (1976) Bimetasomatism resulting from intergranular diffusion: I. A theoretical model for monomineralic zone sequences. Am. J. Sci., 276:817-840.
20. Frantz, J.D., and Mao, H.K. (1979) Bimetasomatism resulting from intergranular diffusion: II. Prediction of multimineralic zone sequences. Am. J. Sci., 297:302-323.
21. Gupta, A.D., Lake, L.W., Pope, G.A., Sephernoori, K., and King, M.J. (1991) High-resolution monotonic schemes for reservoir fluid flow simulation. In Situ., 15:289-317.
22. Jury, W.A., and Letey, J. Jr. (1979) Water movement in soil: Reconciliation of theory and experiment. Soil Sci. Soc. Am. Proc., 43:823-827.
23. Haase, R. (1969) Thermodynamics of irreversible processes. Dover, 513 pp.
24. Helgeson, H.C. (1968) Evaluation of irreversible reactions in geochemical processes involving minerals and aqueous solutions-I. Thermodynamic relations. Geochimica et Cosmochimica Acta, 32:853-877.
25. Helgeson, H.C., Murphy, W.M., and Aagaard P. (1984) Thermodynamic and kinetic constraints on reaction rates among minerals and aqueous solutions. II. Rate constants, effective surface area, and the hydrolysis of feldspar. Geochimica et Cosmochimica Acta, 51:3137-3153.
26. Hinch, E.J., and Bhatt, B. S. (1990) Stability of an acid front moving through porous rock. J. fluid Mech., 212:279-288.
27. Hoefner, M.L., and Fogler, H.S. (1989) Fluid-velocity and reaction-rate effects during carbonate acidizing: application of network model. SPE Production Engineering, 56-62.
28. Lasaga, A.C. (1981) Rate laws in chemical reactions. In Kinetics of Geochemical Processes, Reviews in Mineralogy (A.C. Lasaga and R.J. Kirkpatrick, eds.), Mineral. Soc. Am., 8:135-169.
29. Lasaga, A.C. and Rye, D.M. (1993) Fluid flow and chemical reactions in metamorphic systems. Am. J. Sci., 293:361-404.
30. Leonard, B. (1979a) A survey of finite differences of opinion on numerical muddling of the incomprehensible defective confusion equation. In: Finite Element Methods for Convection-Dominated Flows (T. J. R. Hughes, ed.): 1-17.
31. Leonard, B. (1979b) A stable and accurate convective modeling procedure based on quadratic upstream interpolation. Comput. Methods Applied Mech. Eng., 19:59-98.
32. Leonard, B. (1984) Third-order upwinding as a rational basis for computational fluid dynamics. Elsevier, New York.
33. Lichtner P.C. (1985) Continuum model for simultaneous chemical reactions and mass transport in hydrothermal systems, Geochimica et Cosmochimica Acta, 49, 779-800.
34. Lichtner, P.C. (1988) The quasi-stationary state approximation to coupled mass transport and fluid-rock interaction in a porous media. Geochimica et Cosmochimica Acta, 52:143-165.
35. Lichtner P.C. (1991) The quasi-stationary state approximation to fluid/rock reaction: local equilibrium revisited, in Ganguly, J., editor, Diffusion, atomic ordering and mass transport. Advances in Physical Geochemistry, New York, Springer Verlag, 8:454-562.
36. Lichtner, P.C. (1992) Time-space continuum description of fluid/rock interaction in permeable media. Water Resources Research, 28:3135-3155.
37. Lichtner, P.C. (1993) Scaling properties of time-space kinetic mass transport equations and the local equilibrium limit. American Journal of Science, 293:257-296.
38. Lichtner, P.C. (1995) Principles and practice of reactive transport modeling. Mat. Res. Soc. Symp. Proc., Kyoto, Japan, 353:117-130.
39. Lichtner P.C. and Balashov V. N. (1993) Metasomatic zoning: appearance of ghost zones in limit of pure advective mass transport. Geochimica et Cosmochimica Acta, 57:369-387.
40. 2O subsystem. Geochimica et Cosmochimica Acta, 56:3987-4013.
41. Lichtner, P.C., and Seth, M. S. (1996a) Multiphase-multicomponent reactive transport nonisothermal reactive transport in partially saturated porous media. Presented at the International Conference on Deep Geological Disposal of Radioactive Waste, Canadian Nuclear Society. September 16-19, Winnipeg, Manitoba, Canada.
42. Lichtner, P.C., and Seth, M. S. (1996b) User's manual for MULTIFLO: Part II MULTIFLO 1.0 and GEM 1.0, Multicomponent-multiphase reactive transport model. CNWRA 96-010.
43. Lichtner, P.C., and Waber, N. (1992) Redox front geochemistry and weathering: Theory with application to the Osamu Utsumi uranium mine, Poços de Caldas, Brazil. Journal of Geochemical Exploration, 45:521-564.
44. Lindberg, R.D. and Runnells, D.D. (1984) Ground water redox reactions: An analysis of equilibrium state applied to Eh measurements and geochemical modeling. Science, 225:925-927.
45. Marsily, de G. (1986) Quantitative hydrology. Academic Press. 440 pp.
46. Mohanty, S. (1993) Experimental determination and theoretical prediction of effective thermal conductivity of porous media. Ph.D. Dissertation. University of Texas at Austin, Austin, TX.
47. Moses C.O., Nordstrom D.K., Herman J.S. and Mills A.L. (1987) Aqueous pyrite oxidation by dissolved oxygen and by ferric iron. Geochimica et Cosmochimica Acta, 51:1561-1571.
48. Murphy, W.M., Oelkers, E.H., and Lichtner, P.C. (1989) Surface reaction versus diffusion control of mineral dissolution and growth rates in geochemical processes. Chemical Geology, 78:357-380.
49. Newman, J.S. (1973) Electrochemical systems. Prentice Hall. 560 pp.
50. Nitao, J.J. (1996) Reference Manual for the NUFT Flow and Transport Code, Version 1.0. UCRL-ID-113520, Lawrence Livermore National Laboratory.
51. Nordstrom D.K. (1982) Aqueous pyrite oxidation and the consequent formation of secondary iron minerals. In: Acid Sulfate Weathering: Pedogeochemistry and Relationship to Manipulation of Soil Materials (eds. L.R. Hossner, J.A. Kittrick and D.F. Fanning). Soil Science Soc. Amer. Press, Madison.
52. Ortoleva, P. Chadam, J., Merino, E., and Sen, A. (1987) Geochemical self-organization II: The reactive-infiltration instability. American Journal of Science, 287, 1008-1040.
53. Ortoleva, P., Auchmuth, G., Chadam, J., Hettmer, J., Merino, E., Moore, C. H., and Ripley, E. (1986) Redox front propagation and banding modalities. Physica, 19D:334-354.
54. Parkhurst, D.L. (1995) User's guide to PHREEQC - a computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations. U.S. Geological Survey, Water-Resources Investigations Report 95-4227.
55. Prigogine, I. and Defay, R. (1954) Chemical Thermodynamics. Longmans, 543 pp.
56. Pruess, K. (1991) TOUGH2 - A general purpose numerical simulator for multiphase fluid and heat flow. LBL-29400. Berkeley, CA, University of California, Lawrence Berkeley Laboratory.
57. Ramshaw, J.D. (1980) Partial chemical equilibrium in fluid dynamics. Physics of Fluids, 23:675-680.
58. Rege, S.D., and Fogler, H. S. (1989) Competition among flow, dissolution, and precipitation in porous media. AIChE Journal, 35:1177-1185.
59. Richards, L.A. (1931) Capillary conduction of liquids through porous mediums. Physics, 1:318-333.
60. Schechter, R.S., Bryant, S.L. and Lake, L.W. (1987) Isotherm-free chromatography: propagation of precipitation/dissolution waves. Chemical Engineering Communications, 58:353-376.
61. Seth, M. S., and Lichtner, P. C. (1996) User's manual for MULTIFLO: Part I Metra 1.0β, Two-phase nonisothermal flow simulator. CNWRA 96-005.
62. Sevougian, S.D., Schechter, R.S., and Lake, L.W. (1993) Effect of partial local equilibrium on the propagation of precipitation/dissolution waves. Ind. Eng. Chem. Res., 32:2281-2304.
63. Sherwood, J.D. (1987) Stability of a plane reaction front in aporous medium. Chemical Engineering Science, 42:1823-1829.
64. Singer, P.C. and Stumm, W. (1970) Acid mine drainage - the rate limiting step. Science, 167:1121-1123.
65. Smith, W.R., and Missen, R.W. (1982) Chemical reaction equilibrium analysis. Theory and algorithms. Wiley. 364 pp.
66. Sørensen, J.P., and Stewart, W.E. (1980) Structural analysis of multicomponent reaction models. AIChE, 26:98-111.
67. Stumm, W. and Morgan, J.J. (1981) Aquatic Chemistry. Second Edition, Wiley 780 pp.
68. Steefel, C.I., and Lasaga, A.C. (1990) Evolution of dissolution patterns: Permeability change due to coupled flow and reaction. In: Melchior, D. C. and Bassett, R. L. eds., Chemical modeling in aqueous systems II: American Chemical Society Symposium 416:212-225.
69. Steefel, C.I., and Van Cappellen, P. (1990) A new kinetic approach to modeling water-rock interaction. The role of nucleation, precursors, and Ostwald ripening. Geochimica et Cosmochimica Acta, 54:2657-2677.
70. Steefel, C.I., and Lasaga, A.C. (1994) A coupled model for transport of multiple chemical species and kinetic precipitation/dissolution reactions with application to reactive flow in single phase hydrothermal systems. American Journal of Science, 294:529-592.
71. Troeh, F.R., Jabero, J.D. and Kirkham, D. (1982) Gaseous diffusion equations for porous materials. Geoderma, 27:239-253.
72. VanderKwaak J.E., Forsyth P.A., MacQuarrie K.T.B., and Sudicky E. A. (1995) WATSOLV Sparse Matrix Iterative Solver Package Version 1.01. Unpublished report, Waterloo Centre for Groundwater Research, University of Waterloo, Waterloo, Ontario, Canada.
73. van Genuchten, M. (1980) A closed form equation for predicting the hydraulic conductivity of unsaturated soils. Soil Science Society of American Journal 44:892-898.
74. Van Leer, B. (1977) Towards the ultimate conservative difference scheme. IV. An new approach to numerical convection. J. of Comput. Physics, 23: 276.
75. Van Zeggeren F., and Storey, S.H. (1970) The computation of chemical equilibria. Cambridge University Press. 176 pp.
76. Vargaftik, N.B. (1975) Tables on the thermophysical properties of liquids and gases. Second Edition, John Wiley and Sons, New York.
77. Waber, N. (1990) Hydrothermal and supergene evolution of the Osamu Utsumi uranium deposit and the Morro do Ferro thorium-rare earth deposit (Minas Gerais, Brazil). Ph.D. thesis, University of Bern, 179 p.
78. Waber, N. Schorscher, H.D., and Peters, Tj. (1990) Mineralogy, petrology and geochemistry of the Poços de Caldas analogue study sites, Minas Gerais, Brazil, I. Osamu Utsumi uranium mine. Nagra NTB 90-20, Wettingen, Switzerland, 485 pp.
79. Walsh, M.P., Bryant, S.L., Schechter, R.S., and Lake, L.W. (1984) Precipitation and dissolution of solids attending flow through porous media. American Institut of Chemical Engineering Journal, 30, 317-327.
80. Weare, J.H., Stephens, J.R., and Eugster, H.P. (1976) Diffusion metasomatism and mineral reaction zones: General principles and applications to feldspar alteration. Am. J. Sci., 276:767-816.
81. Westcot, D.W., and Wierenga, P.J. (1974) Transfer of heat by conduction and vapor movement in a closed soil system. Soil Sci. Soc. Am. Proc., 38:9-14.
82. White, S.P. (1995) Multiphase nonisothermal transport of systems of reacting chemicals. Wat. Res. Res., 31:1761-1772.
83. Wiersma C.L. and Rimstidt J.D. (1984) Rates of reaction of pyrite and marcasite with ferric iron at pH 2. Geochimica et Cosmochimica Acta, 48:85-92.
84. Wolery, T.J., Jackson, K.J., Bourcier, W.L., Bruton, C.J., Viani, B.E., Knauss, K.G., and Delany, J.M. (1990) Current status of the EQ3/6 software package for geochemical modeling, in Melchior, D.C. and Bassett, R.L., editors, Chemical Modeling in Aqueous Systems II: American Chemical Society Symposium Series, 416:104-116.
85. Wolfram S. (1991) Mathematica a system for doing mathematics by computer. Second edition. Addison-Wesley, New York. 961 pp.
86. Zyvoloski, G., Dash, Z., and Kelkar, S. (1992) FEHMN 1.0: Finite element heat and mass transfer code. LA-12062-MS, Rev 1. Los Alamos, NM, Los Alamos National Laboratory.