Reactive transport modeling: An essential tool and a new research approach for the Earth sciences

Earth and Planetary Science Letters

Volumn 240, Issue 3-4, 2005, Pages 539-558

  Steefel, Carl I ^a   DePaolo, Dinald J ^a,b   Lichtner, Peter C ^c  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Contaminant transport; Coupled processes; Magma transport; Reactive transport; Water rock interaction

Indexed keywords

CONTAMINANT TRANSPORT; COUPLED PROCESSES; REACTIVE TRANSPORT MODELING; WATER-ROCK INTERACTION;

FLUID DYNAMICS; GEOCHEMISTRY; HYDROLOGY; MATHEMATICAL MODELS; SOIL MECHANICS;

EARTH SCIENCES;

GEOCHEMISTRY; MODELING; REACTIVE TRANSPORT; WATER-ROCK INTERACTION;

EID: 28044469647     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2005.09.017     Document Type: Article

References (122)

1. P.V. Roberts M.N. Goltz D.A. Mackay D.A. 1986 A natural gradient experiment on solute transport in a sand aquifer: 3. Retardation estimates and mass balances for organic solutes Water Resour. Res. 22 1986 2047-2059
2. P. Srinivasan J.W. Mercer Simulation of biodegradation and sorption processes in ground water Ground Water 26 1988 475-487
3. 137Cs through quartz sand: Experimental results and modeling approaches J. Contam. Hydrol. 22 1996 255-270
4. P.W. Gast Trace element fractionation and origin of tholeiitic and alkaline magma types Geochim. Cosmochim. Acta 32 1968 1057-1086
5. D.M. Shaw Trace element fractionation during anatexis Geochim. Cosmochim. Acta 34 1970 237-243
6. R.C. Borden P.B. Bedient Transport of dissolved hydrocarbons influenced by oxygen-limited biodegration: 1. Theoretical development Water Resour. Res. 22 1986 1973-1982
7. T.J. Wolery, Calculation of chemical equilibrium between aqueous solution and minerals: The EQ3/6 software package. Lawrence Livermore National Laboratory, UCRL-52658 (1979).
8. M.H. Reed Calculation of multicomponent chemical equilibria and reaction processes in systems involving minerals, gases, and an aqueous phase Geochim. Cosmochim. Acta 46 1982 513-528
9. C.M. Bethke Geochemical Reaction Modeling 1996 Oxford Univ. Press New York 397 p.
10. J. Longhi Phase equilibrium constraints on angrite petrogenesis Geochim. Cosmochim. Acta 63 1999 573-585
11. M.S. Ghiorso M.M. Hirschmann P.W. Reiners V.C. Kress III The pMELTS: A revision of MELTS for improved calculation of phase relations and major element partitioning related to partial melting of the mantle to 3 GPa Geochem. Geophys. Geosyst. 3 5 2002 doi:10.1029/2001GC000217
12. H.C. Helgeson Evaluation of irreversible reactions in geochemical processes involving minerals and aqueous solutions: I. Thermodynamic relations Geochim. Cosmochim. Acta 32 1968 853-877
13. H.C. Helgeson R.M. Garrels F.T. MacKenzie Evaluation of irreversible reactions in geochemical processes involving minerals and aqueous solutions: II. Applications Geochim. Cosmochim. Acta 33 1969 455-482
14. P.C. Lichtner The quasi-stationary state approximation to coupled mass transport and fluid-rock interaction in a porous medium Geochim. Cosmochim. Acta 52 1988 143-165
15. S.B. Yabusaki C.I. Steefel B.D. Wood Multidimensional, multicomponent subsurface reactive transport in nonuniform velocity fields: Code verification using an advective reactive streamtube approach J. Contam. Hydrol. 30 1998 299-331
16. A.F.B. Tompson C.J. Bruton G.A. Pawloski D.K. Smith W.L. Bourcier D.E. Shumaker A.B. Kersting S.F. Carle R.M. Maxwell On the evaluation of groundwater contamination from underground nuclear tests Environ. Geol. 42 2002 235-247
17. W.A. Jury G. Sposito R.E. White A transfer function model of solute transport through soil: 1. Fundamental concepts Water Resour. Res. 24 1986 1719-1729
18. R.J. Charbeneau Multicomponent exchange and subsurface solute transport: characteristics, coherence and the Riemann problem Water Resour. Res. 24 1988 57-64
19. C.S. Simmons T.R. Ginn B.D. Wood Stochastic-convective transport with nonlinear reaction: Mathematical framework Water Resour. Res. 31 1995 2675-2688
20. M.E. Malmstrom G. Destouni S.A. Banwart B.H.E. Stromberg Resolving the scale-dependence of mineral weathering rates Environ. Sci. Technol. 34 2000 1375-1378
21. M.E. Malmstrom G. Destouni P. Martinet Modeling expected solute concentration in randomly heterogeneous flow systems with multicomponent reactions Environ. Sci. Technol. 38 2004 2673-2679
22. P.C. Lichtner Continuum model for simultaneous chemical reactions and mass transport in hydrothermal systems Geochim. Cosmochim. Acta 49 1985 779-800
23. G.T. Yeh V.S. Tripathi A critical evaluation of recent developments in hydrogeochemical transport models of reactive multichemical components Water Resour. Res. 25 1989 93-108
24. C.I. Steefel A.C. Lasaga A coupled model for transport of multiple chemical species and kinetic precipitation/dissolution reactions with application to reactive flow in single phase hydrothermal systems Am. J. Sci. 294 1994 529-592
25. A.J. Valocchi R.L. Street P.V. Roberts Transport of ion-exchanging solutes in groundwater: Chromatographic theory and field simulation Water Resour. Res. 17 1981 1517-1527
26. C.A.J. Appelo Cation and proton exchange, pH variations, and carbonate reactions in a frshening aquifer Water Resour. Res. 30 1994 2793-2805
27. P. Engesgaard R. Traberg Contaminant transport at a waste residue 2. Geochemical transport modeling Water Resour. Res. 32 1996 939-951
28. A. Brun P. Engesgaard T.H. Christense D. Rosbjerg Modelling of transport and biogeochemical processes in pollution plumes: Vejen landfill, Denmark J. Hydrol. 256 2002 228-247
29. R.A. Berner Early Diagenesis: A Theoretical Approach 1980 Princeton Univ. Press 241 p.
30. T.M. Johnson D.J. DePaolo Interpretation of isotopic data in groundwater-rock systems - model development and application to Sr isotope data from Yucca Mountain Water Resour. Res. 30 1994 1571-1587
31. K. Maher D.J. DePaolo J.C.F. Lin Rates of silicate dissolution in deep-sea sediment: In situ measurement using U-234/U-238 of pore fluids Geochim. Cosmochim. Acta 68 2004 4629-4648
32. K. Maher, C.I. Steefel, D.J. DePaolo, B.E. Viani, The mineral dissolution rate conundrum: Insights from reactive transport modeling of U isotopes and pore fluid chemistry in marine sediments, Geochim. Cosmochim. Acta (in press).
33. J.B. Thompson Jr. Local equilibrium in metasomatic processes P.H. Abelson Researches in Geochemistry 1959 Wiley New York 427-457
34. D.S. Korzhinskii Physiochemical Basis of the Analysis of the Paragenesis of Minerals 1959 Consultants Bureau New York English Translation
35. J.H. Weare J.R. Stephens H.P. Eugster Diffusion metasomatism and mineral reaction zones. General principles and application to feldspar alteration Am. J. Sci. 276 1976 767-816
36. D. Norton H.P. Taylor Jr. Quantitative simulation of the hydrothermal systems of crystallizing magmas on the basis of transport theory and oxygen isotope data: Skaergaard intrusion J. Petrol. 20 1979 421-486
37. J.M. Ferry Metamorphic hydrology at 13-km depth and 400-500 °C Am. Mineral. 72 1987 39-58
38. J.M. Ferry Infiltration-driven metamorphism in northern New England, USA J. Petrol. 29 1989 1121-1159
39. L.P. Baumgartner D. Rumble III Transport of stable isotopes: I. Development of a kinetic continuum theory for stable isotope transport Contrib. Mineral. Petrol. 98 1988 417-430
40. L.P. Baumgartner J.W. Valley Stable isotope transport and contact metamorphic fluid flow J.W. Valley D.R. Cole Stable Isotope Geochemistry Reviews in Mineralogy vol. 43 2001 415-467
41. W.E. Glassley J.J. Nitao C.W. Grant Three-dimensional spatial variability of chemical properties around a monitored waste emplacement tunnel J. Contam. Hydrol. 62 2003 495-507
42. E.L. Sonnenthal G.S. Bodvarsson Constraints on the hydrology of the unsaturated zone at Yucca Mountain, NV from three-dimensional models of chloride and strontium geochemistry J. Contam. Hydrol. 38 1999 107-156
43. T.F. Xu E.L. Sonnenthal N. Spycher K. Pruess G. Brimhall J. Apps Modeling multiphase non-isothermal fluid flow and reactive geochemical transport in variably saturated fractured rocks: 2. Applications to supergene copper enrichment and hydrothermal flows Am. J. Sci. 301 2001 34-59
44. N.F. Spycher E.L. Sonnenthal J.A. Apps Fluid flow and reactive transport around potential nuclear waste emplacement tunnels at Yucca Mountain, Nevada J. Contam. Hydrol. 62 2003 653-673
45. T. Scheibe S.B. Yabusaki Scaling of flow and transport behavior in heterogeneous groundwater systems Adv. Water Resour. 22 1998 223-238
46. S.B. Yabusaki C.I. Steefel B.D. Wood Multidimensional, multicomponent subsurface reactive transport in non-uniform velocity fields: Code verification using an advective reactive streamtube approach J. Contam. Hydrol. 30 1998 299-331
47. P.C. Lichtner Continuum formulation of multicomponent-multiphase reactive transport P.C. Lichtner C.I. Steefel E.H. Oelkers Reactive Transport in Porous Media Reviews in Mineralogy vol. 34 1996 1-81
48. C.I. Steefel K.T.B. MacQuarrie Approaches to modeling reactive transport in porous media in: P.C. Lichtner C.I. Steefel E.H. Oelkers Reactive Transport in Porous Media Reviews in Mineralogy vol. 34 1996 83-125
49. J.M. Zachara R.K. Kukkadapu J.K. Fredrickson Y.A. Gorby S.C. Smith Biomineralization of poorly crystalline Fe(III) oxides by dissimilatory metal reducing bacteria (DMRB) Geomicrobiol. J. 19 2002 179-207
50. C.F. Harvey S. Gorelick Rate-limited mass transfer or macrodispersion: which dominates plume evolution at the MAcroDispersion Experiment (MADE) Site? Water Resour. Res. 36 2000 637-650
51. L. Li C.A. Peters M.A. Celia Upscaling calcite dissolution rates using network model simulations In: R.B. Wanty R.R. Seal Eds Proceedings of the 11th International Symposium on Water-Rock Interaction 2004 Taylor and Francis Group London pp. 961-965
52. L. Li, C.A. Peters, M.A. Celia, Upscaling geochemical reaction rates using pore-scale network modeling, Adv. Water Resour. (in press).
53. A.F. White S.L. Brantley The effect of time on the weathering of silicate minerals: Why do weathering rates differ in the laboratory and field? Chem. Geol. 202 2003 479-506
54. P.C. Lichtner S.B. Yabusaki K. Pruess C.I. Steefel Role of competitive cation exchange on chromatographic displacement of cesium in the vadose zone beneath the Hanford S/SX tank farm Vadose Zone J. 3 2004 203-219
55. J. Doherty B. Lindsay P. Whyte PEST: Model Independent Parameter Estimation 1994 Watermark Computing Brisbane, Australia
56. J.A. Davis, S.B. Yabusaki, C.I. Steefel, J.M. Zachara, G.P. Curtis, G.D. Redden, L.J. Criscenti, B.D. Honeyman, Assessing conceptual models for subsurface reactive transport of inorganic contaminants. EOS 84(44) (2004) 449, 455.
57. K. Pruess T.N. Narisimhan A practical method for modeling fluid and heat flow in fractured porous media Soc. Pet. Eng. J. 25 1985 14-26
58. P. Ortoleva J. Chadam E. Merino A. Sen Geochemical self-organization II: the reactive infiltration instability Am. J. Sci. 287 1987 1008-1040
59. C.I. Steefel A.C. Lasaga The evolution of dissolution patterns: permeability change due to coupled flow and reaction D. Melchior R.L. Bassett Chemical Modeling of Aqueous Systems II ACS Symposium Series vol. 416 1990 American Chemical Society Washington 212-225
60. M. Spiegelman P.B. Kelemen E. Aharonov Causes and consequences of flow organization during melt transport: The reaction infiltration instability in compactible media J. Geophys. Res. 106 2001 2061-2077
61. M. Spiegelman P.B. Kelemen Extreme chemical variability as a consequence of channelized melt transport Geochem. Geophys. Geosyst. 4 7 2003 1055 doi:10.1029/2002GC000336
62. D. Zhang R. Zhang S. Chen W.E. Soll Pore scale study of flow in porous media: Scale dependency, REV, and statistical REV Geophys. Res. Lett. 27 2000 1195-1198
63. Q. Kang D. Zhang S. Chen X. He Lattice Boltzmann simulations of chemical dissolution in porous media Phys. Rev., E 65 2002 036318
64. Q. Kang, P.C. Lichtner, D. Zhang, Lattice Boltzmann pore-scale model for multi-component reactive transport in porous media, J. Geophys. Res. (in press).
65. + to micaceous subsurface sediments from the Hanford site, USA Geochim. Cosmochim. Acta 66 2002 193-211
66. C.I. Steefel S.A. Carroll P. Zhao S. Roberts Cesium migration in Hanford sediment: A multi-site cation exchange model based on laboratory transport experiments J. Contam. Hydrol. 67 2003 219-246
67. P.C. Lichtner S.B. Yabusaki K. Pruess C.I. Steefel Role of competitive cation exchange on chromatographic displacement of cesium in the vadose zone beneath the Hanford S/SX tank farm Vadose Zone J. 3 2004 203-219
68. C. Liu J.M. Zachara S.C. Smith J.P. McKinley C.C. Ainsworth Desorption kinetics of radiocesium from subsurface sediments at Hanford Site, USA Geochim. Cosmochim. Acta 67 2003 2893-2912
69. C.I. Steefel Evaluation of the field-scale cation exchange capacity of Hanford sediments In: R.B. Wanty R.R. Seal Eds. Proceedings of the 11th International Symposium on Water-Rock Interaction 2004 Taylor and Francis Group London pp. 999-1002
70. P.V. Brady C.M. Bethke Beyond the K-d approach Ground Water 38 2000 321-322
71. C.M. Bethke P.V. Brady How the K-d approach undermines ground water cleanup Ground Water 38 2000 435-443
72. C. Zhu A case against K-d based transport models: Natural attenuation at a mill tailings site Comput. Geosci. 29 2003 351-359
73. P. Regnier C.I. Steefel A high resolution estimate of the inorganic nitrogen fluxes from the Scheldt estuary to the coastal North Sea during a nitrogen-limited algal bloom, spring 1995 Geochim. Cosmochim. Acta 63 1999 1359-1374
74. C.P. Slomp P. Van Cappellen Nutrient inputs to the coastal ocean through submarine groundwater discharge: Controls and potential impact J. Hydrol. 295 2004 64-86
75. B.P. Boudreau Diagenetic Models and their Implementation 1997 Springer-Verlag New York 414 p.
76. P. Van Cappellen Y. Wang Cycling of iron and manganese in surface sediments: A general theory for the coupled transport and reaction of carbon, oxygen, nitrogen, sulfur, iron, and manganese Am. J. Sci. 296 1996 197-243
77. Y. Wang P. Van Cappellen A multicomponent reactive transport model of early diagensis: Application to redox cycling in coastal marine sediments Geochim. Cosmochim. Acta 60 1996 2993-3014
78. D.L. Valentine Biogeochemistry and microbial ecology of methane oxidation in anoxic environments: A review Antonie van Leeuwenhoek 81 2002 271-282
79. D.E. Canfield B. Thamdrup J.W. Hansen The anaerobic degradation of organic matter in Danish coastal sediments: Iron reduction, manganese reduction, and sulfate reduction Geochim. Cosmochim. Acta 57 1993 3867-3883
80. D.E. Canfield et al. Pathways of organic carbon oxidation in three continental margin sediments Mar. Geol. 113 1993 27-40
81. D.P. McKenzie The generation and compaction of partially molten rock J. Petrol. 25 1984 713-765
82. N.M. Ribe The generation and composition of partial melts in the earth's mantle Earth Planet. Sci. Lett. 73 1985 361-376
83. M. Spiegelman Physics of melt extraction: Theory, implications and applications Philos. Trans. R. Soc. Lond., A 342 1993 23-41
84. F.M. Richter Simple models for trace element fractionation during melt segregation Earth Planet. Sci. Lett. 77 1986 333-344
85. P.M. Kenyon Trace element and isotopic effects arising from magma migration beneath mid-ocean ridges Earth Planet. Sci. Lett. 101 1990 367-378
86. D. DePaolo High-frequency isotopic variations in the Mauna kea tholeiitic basalt sequence: Melt zone dispersivity and chromatography J. Geophys. Res.-Solid Earth 101 1996 11855-11864
87. E. Hauri Melt migration and mantle chromatography: 1. Simplified theory and conditions for chemical and isotopic decoupling Earth Planet. Sci. Lett. 153 1997 1-19
88. M. Spiegelman T. Elliott Consequences of melt transport for Uranium series disequilibrium in young lavas Earth Planet. Sci. Lett. 118 1993 1-20
89. A.S. Cohen R.K. O'Nions Melting rates beneath Hawaii: Evidence from uranium series isotopes in recent lavas Earth Planet. Sci. Lett. 120 1993 169-175
90. 231Pa disequilibria Geochim. Cosmochim. Acta 63 1999 4119-4138
91. 230Th systematics Science 292 2001 1363-1366
92. C. Liu J.M. Zachara O. Qafoku J.P. McKinley S.M. Heald Z. Wang Dissolution of uranyl microprecipitates in subsurface sediments at Hanford Site, USA Geochim. Cosmochim. Acta 68 2004 4519-4537
93. C.I. Steefel P.C. Lichtner Multicomponent reactive transport in discrete fractures II: Infiltration of hyperalkaline groundwater at Maqarin, Jordan, a natural analogue site J. Hydrol. 209 1998 200-224
94. A. Putnis Mineral replacement reactions: From macroscopic observations to microscopic mechanisms Mineral. Mag. 66 2002 689-708
95. E. Merino T. Dewers Implications of replacement for reaction-transport modeling J. Hydrol. 209 1998 137-146
96. R.C. Fletcher E. Merino Mineral growth in rocks: Kinetic-rheological models of replacement, vein formation, and syntectonic crystallization Geochim. Cosmochim. Acta 65 2001 3733-3748
97. J.L. Schnoor Kinetics of chemical weathering: A comparison of laboratory and field weathering rates In: W. Stumm Ed Aquatic Chemical Kinetics 1990 Wiley-Interscience New York pp.475-504
98. 2, and climate Annu. Rev. Earth Planet. Sci. 2000 611-667
99. A.F. White M.S. Schulz D.V. Vivit T.E. Bullen A.E. Blum Initial results describing the scales of contemporary and geologic weathering on marine terraces, Santa Cruz, California, USA Geochim. Cosmochim. Acta 68 2004 A415
100. Z.J. Kabala G. Sposito A stochastic model of reactive solute transport with time-varying velocity in a heterogeneous aquifer Water Resour. Res. 27 1991 341-350
101. L.W. Gelhar Stochastic subsurface hydrology from theory to applications Water Resour. Res. 22 1986 135S-145S
102. G. Dagan Time-dependent macrodispersion for solute transport in anisotropic heterogeneous aquifers Water Resour. Res. 24 1988 1491-1500
103. C. Espinoza A.J. Valocchi Stochastic analysis of one-dimensional transport of kinetically adsorbing solutes in chemically heterogeneous aquifers Water Resour. Res. 33 1997 2429-2445
104. H. Rajaram Time and scale dependent effective retardation factors in heterogeneous aquifers Adv. Water Resour. 20 1997 217-230
105. A.J. Valocchi Spatial moment analysis of the transport of kinetically adsorbing solutes through stratified aquifers Water Resour. Res. 25 1989 273-279
106. G. Dagan V. Cvetkovic Reactive transport and immiscible flow in geological media: I. General theory Proc. R. Soc. London A452 1996 285-301
107. V. Cvetkovic G. Dagan Reactive transport and immiscible flow in geological media: II. Applications Proc. R. Soc. London A452 1996 303-328
108. G. Dagan P. Indelman Reactive solute transport inflow between a recharging and a pumping well in a heterogeneous aquifer Water Resour. Res. 35 1999 3639-3647
109. C. Espinoza A.J. Valocchi Stochastic analysis of one-dimensional transport of kinetically adsorbing solutes in chemically heterogeneous aquifers Water Resour. Res. 33 1997 2429-2445
110. J.H. Cushman Volume averaging, probabilistic averaging, and ergodicity Adv. Water Resour. 6 1983 182-184
111. M. Quintard S. Whitaker Transport in chemically and mechanically heterogeneous porous media: III. Large-scale mechanical equilibrium and the regional form of Darcy's law Adv. Water Resour. 21 1998 617-628
112. M. Quintard S. Whitaker Transport in chemically and mechanically heterogeneous porous media: III. Large-scale mass equilibrium for solute transport with adsorption Adv. Water Resour. 22 1998 33-57
113. S. Whitaker Theory and Applications of Transport in Porous Media: The Method of Volume Averaging 1999 Kluwer Academic Publishers The Netherlands
114. P. Kechagia I.N. Tsimpanogiannis Y.C. Yortsos P.C. Lichtner On the upscaling of reaction-transport processes in porous media with fast or finite kinetics Chem. Eng. Sci. 57 2002 2565-2577
115. B.D. Wood M. Quintard S. Whitaker Jump conditions at non-uniform boundaries: The catalytic surface Chem. Eng. Sci. 55 2000 5231-5245
116. B.D. Wood F. Cherblanc M. Quintard S. Whitaker Volume averaging for determining the effective dispersion tensor: Closure using periodic unit cells and comparison with ensemble averaging Water Resour. Res. 39 1029 2003
117. P.C. Lichtner D.M. Tartakovsky Stochastic analysis of effective rate constant for heterogeneous reactions Stoch. Environ. Res. Risk Assess. 17 2003 419-429
118. d values with a laboratory surface complexation model Appl. Geochem. 19 2004 1643-1653
119. J.A. Davis D.E. Meece M. Kohler G.P. Curtis Approaches to surface complexation modeling of uranium(VI) adsorption on aquifer sediments Geochim. Cosmochim. Acta 68 2004 3621-3641
120. G.E. Hammond A.J. Valocchi P.C. Lichtner Application of Jacobian-free Newton-Krylov with physics-based preconditioning to biogeochemical transport Adv. Water Resour. 28 2005 359-376
121. S. Hubbard J. Chen J. Peterson E. Majer K. Williams D. Swift B. Mailliox Y. Rubin Hydrogeological characterization of the D.O.E. bacterial transport site in Oyster Virginia using geophysical data Water Resour. Res. 37 2001 2431-2456
122. J. Chen S. Hubbard Y. Rubin C. Murray E. Roden E. Majer Geochemical characterization using geophysical data and Markov Chain Monte Carlo methods: A case study at the South Oyster Bacterial transport site in Virginia Water Resour. Res. 40 2004 W12412 doi:10.1029/2003WR002883