Approaches to modeling of reactive transport in porous media

Reactive Transport in Porous Media

Volumn 34, Issue , 2019, Pages 83-129

  Steefel, Carl I ^a   MacQuarrie, Kerry T B ^b,c  

^a UNIVERSITY OF SOUTH FLORIDA   (United States)

^b UNIVERSITY OF WATERLOO   (Canada)

^c UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

POROSITY;

REACTIVE TRANSPORT;

POROUS MATERIALS;

EID: 84977782256     PISSN: None     EISSN: None     Source Type: Book    
DOI: None     Document Type: Chapter

References (129)

1. Aagaard, P. and Helgeson, H.C. (1982) Thermodynamic and kinetic constraints on reaction rates among minerals and aqueous solutions, I, Theoretical considerations. Am J Sci 282:237-285
2. Anderson, G.M. and Crerar, D.A. (1993) Thermodynamics in Geochemistry: The Equilibrium Model. Oxford University Press, New York
3. Arbogast, T., Chilakapati, A., and Wheeler, M.F. (1992) A characteric-mixed method for contaminant transport and miscible displacement. In: Numerical Methods in Water Resources (T.F. Russell, R.E. Ewing, C.A. Brebbia, W.G. Gray, and G.F. Pinder, eds.), Computational Mechanics Publications, Southampton, UK:77-84
4. Bahr, J.M. and Rubin, J. (1987) Direct comparison of kinetic and local equilibrium formulations for solute transport affected by surface reactions. Wat Resource Research 23:438-452
5. Barry, D.A., Miller, C.T., and Culligan-Hensley, P.J. (1996) Temporal discretization errors in non-iterative split-operator approaches to solving chemical reaction/groundwater transport models. J Contam Hydrol 22:1-17
6. Bear J. (1972) Dynamics of Fluids in Porous Media. American Elsevier, New York
7. Bear J. (1979) Hydraulics of Groundwater. McGraw-Hill, New York
8. Bethke, C.M. (1996) Geochemical Reaction Modeling. Oxford University Press, New York
9. Bischof, C., Carle, A., Khademi, P., and Mauer, A. (1995) The ADIFOR 2.0 system for the automatic differentiation of Fortran 77 programs. Argonne Preprint ANL-MCS-P481-1194
10. Blunt, M., and Rubin, B. (1992) Implicit flux limiting schemes for petroleum reservoir simulation. J Comput Phys 102:194-210
11. Boris, J.P., and Book, D.L. (1973) Flux corrected transport I: SHASTA, A fluid transport algorithm that works. J Comput Phys 11:38-69
12. Bosma, W.J.P. and Van der Zee, S.E.A.T.M. (1993) Transport of reacting solutes in a one-dimensional, chemically heterogeneous porous medium. Wat Resource Research 29:117-131
13. Brenan, K.E., Campbell, S.L., and Petzold, L.R. (1989) Numerical Solution of Initial-Value Problems in Differential-Algebraic Systems. North-Holland, Amsterdam
14. Brinkley, S.R., Jr., (1947) Calculation of the equilibrium composition of systems of many components. J Comput Phys 15:107-110
15. Brown, P.N., Byrne, G.D., and Hindmarsh, A.C. (1989) VODE, a variable-coefficient ODE solver. SIAM J Sci StatComp 10:1038-1051
16. Brusseau, M. L. (1994) Transport of reactive contaminants in heterogeneous porous media. Rev of Geophys 32:285-313
17. Burch, T.E., Nagy, K.L., and Lasaga, A.C. (1993) Free energy dependence of albite dissolution kinetics at 80°C and pH 8.8. ChemGeol 105:137-165
18. Burnett, R.D. and Frind, E.O. (1987) Simulation of contaminant transport in three dimensions 2. Dimensionality effects. Wat Resource Research 23:695-705
19. Celia, M.A. and Gray, W.G. (1992) Numerical Methods for Differential Equations: Fundamental Concepts for scientific and engineering applications. Prentice-Hall, Englewood Cliffs, N.J
20. Celia, M.A., Russell, T.F., Herrera, I., and Ewing, R.E. (1990) An Eulerian-Lagrangian localized adjoint method for the advection-dispersion equation. Adv Wat Resource 13:187-206
21. Chilakapati, A. (1993) Numerical Simulation of Reactive Flow and Transport through the Subsurface. Ph.D. dissertation, Rice University, Houston, TX
22. Chilakapati, A. (1995) RAFT: A simulator for reactive flow and transport of groundwater contaminants. PNL-10636, Pacific Northwest Laboratory Report
23. Cordes, C. and Kinzelbach, W. (1996) Comment on 'Application of the mixed hybrid finite element approximation in a groundwater flow model: Luxury or necessity?' by R. Mosé, P. Siegel, P. Ackerer, and G. Chavent. Wat Resource Research 32:1905-1909
24. Cushman, J.H., Hu, Bill X., and Deng, F. (1995) Nonlocal reactive transport with physical and chemical heterogeneity: Localization errors. Wat Resource Research 31:2219-2237
25. Dagan, G. (1986) Statistical theory of groundwater flow and transport: Pore to laboratory, laboratory to formation, and formation to regional scale. Wat Resource Research 22:120-134
26. Dagan, G. (1989) Flow and Transport in Porous Formations. Springer-Verlag, New York
27. Dagan, G., and Cvetkovic, V. (1993) Spatial moments of a kinetically sorbing solute plume in a heterogeneous aquifer. Wat Resource Research 29:4053-4061
28. DeCapitani, C. and Brown, T.H. (1987) The computation of chemical equilibrium in complex systems containing non-ideal solutions. Geochim Cosmochim Acta 51:2639-2652
29. Deuflhard, P. and Nowak, U. (1985) Extrapolation integrators for quasilinear implicit ODE's. SFB 213, TR 332, Technical Report, University of Heidelberg
30. Di Giammarco, P., Todini, E., and Lamberti, P. (1996) A conservative finite elements approach to overland flow: the control volume finite element formulation. J Hydrol 175:267-291
31. Dzombak, D.A. and Morel, F.M.M. (1990) Surface Complex Modeling, Hydrous Ferric Oxide. Wiley-Interscience, New York
32. Engesgaard, P. and Kipp, K.L. (1992) A geochemical model for redox-controlled movement of mineral fronts in ground-water flow systems: A case of nitrate removal by oxidation of pyrite. Wat Resource Research 28:2829-2843
33. Essaid, H.I., Bekins, B.A., Godsy, E.M., Warren, E., Baedecker, M.J., and Cozzarelli, I.M. (1995) Simulation of aerobic and anaerobic biodégradation processes at a crude oil spill site. Wat Resource Research 31:3309-3327
34. Felmy, A.R. (1990) GMIN: A computerized chemical equilibrium model using a constrained minimization of the Gibbs free energy. PNL-7281, Pacific Northwest Laboratory Report
35. Felmy, A.R., Girvin, D.C., and Jenne, E.A. (1984) MINTEQ: A computer program for calculating aqueous geochemical equilibria. EPA 600/3-84-032, U.S. Environmental Protection Agency, Office of Research and Development, Athens, Georgia
36. Ferraresi, M. and Marinelli, A. (1996) An extended formulation of the integral finite difference method for groundwater flow and transport. J Hydrol 175:453-471
37. Forsyth, P.A. (1991) A control volume finite element approach to NAPL groundwater contamination. SIAM J Sci Stat Comp 12:1029-1057
38. Friedly, J.C. and Rubin, J. (1992) Solute transport with multiple equilibrium-controlled or kineticallycontrolled chemical reactions. Wat Resource Research 28:1935-1953
39. Friedly, J.C., Davis, J.A., and Kent, D.B. (1995) Modeling hexavalent chromium reduction in groundwater in field-scale transport and laboratory batch experiments. Wat Resource Research 31:2783-2794
40. Garabedian, S., Gelhar, L.W., and Celia, M.A. (1988). Large-scale dispersive transport in aquifers: Field experiments and reactive transport theory. Tech. Rep. 315, R.M. Parsons Lab., Dep. of Civ. Engl, Mass. Inst. Technol, Cambridge
41. Gelhar, L.W. (1993) Stochastic Subsurface Hydrology. Prentice-Hall, Englewood Cliffs, N.J
42. Ginn, T.R., Simmons, C.S. and Wood, B.D. (1995) Stochastic-convective transport with nonlinear reaction: Biodegradaton with microbial growth, Wat Resource Research 31:2689-2700
43. Gupta, A.D., Lake, L.W., Pope, G.A., Sephernoori, K., and King, M.J. (1991) High-resolution monotonie schemes for reservoir fluid flow simulation. In Situ 15:289-317
44. Hairer, E. and Wanner, G. (1988) Radau5-an implicit Runge-Kutta code. Technical report, Dept. de mathématiques, Université de Genève
45. Harten, A. (1983) High resolution schemes for hyperbolic conservation laws. J Comput Phys 49:357-393
46. Harvie, C.E., Greenberg, J.P., and Weare, J.H. (1987) A chemical equilibrium algorithm for highly non-ideal multiphase systems: free energy minimization. Geochim Cosmochim Acta 51:1045-1057
47. Hills, R.G., Fisher, K.A., Kirkland, M.R., and Wierenga, P.J. (1994) Application of flux-corrected transport to the Las Cruces Trench site. Wat Resource Research 30:2377-2386
48. Hindmarsh, A.C. (1977) Solution of block-tridiagonal systems of linear algebraic equations. UCID-30150
49. Hindmarsh, A.C. (1983) ODEPACK, A systemized collection of ODE solvers. In: Scientific Computing, (R.S. Stepleman, ed.), North-Holland, Amsterdam:55-64
50. Hindmarsh, A.C., and Petzold, L.R. (1995a) Algorithms and software for ordinary differential equations and differential/algebraic equations, Part I: Euler methods and error estimation. Comput in Phys 9:34-41
51. Hindmarsh, A.C., and Petzold, L.R. (1995b) Algorithms and software for ordinary differential equations and differential/algebraic equations, Part II: Higher-order methods and software packages. Comput in Phys 9:148-155
52. Huyakom, P.S. and Pinder, G.F. (1983) Computational Methods in Subsurface Flow. Academic Press, San Diego, Ca
53. Istok, J. (1989) Groundwater modeling by the finite element method. Water Resources Monograph 13, American Geophysical Union
54. Kabala, Z. J., and Sposito, G. (1991) A stochastic model of reactive solute transport with time-varying velocity in a heterogeneous aquifer. Wat Resource Research 27:341-350
55. Kaluarachchi, J.J, and Morshed, J. (1995) Critical assessment of the operator-splitting technique in solving the advection-dispersion-reaction equation: 1. First-order reaction. Adv Wat Resource 18:89-100
56. Kee, R.J., Petzold, L.R., Smooke, M.D., and Grcar, J.F. (1985) Implicit methods in combustion and chemical kinetics modeling. In: Multiple Time Scales (J.U. Brackbill and B.I. Cohen, eds.), Academic Press, New York
57. Konikow, L.F. and Bredehoeft, J.D. (1978) Computer model of two-dimensional solute transport and dispersion in ground water. In: Techniques of Water-Resources Investigations, book 7, chap. C2, U.S. Geol. Survey, Reston, Va
58. Lasaga, A.C. (1981) Rate laws in chemical reactions. In Kinetics of Geochemical Processes, Reviews in Mineralogy 8 (A.C. Lasaga and R.J. Kirkpatrick, eds.), Mineral Soc Am:135-169
59. Lasaga, A.C. (1984) Chemical kinetics of water-rock interactions. J Geophys Res 89:4009-4025
60. Lasaga, A.C. and Rye, D.M. (1993) Fluid flow and chemical reactions in metamorphic systems. Am J Sci 293:361-404
61. Lensing, H.J., Vogt, M., and Herrling, B. (1994) Modeling of biologically mediated redox processes in the subsurface. JHydrol 159:125-143
62. Leonard, B. (1979a) A stable and accurate convective modeling procedure based on quadratic upstream interpolation. Comput Meth Applied Mech Eng 19:59-98
63. Leonard, B. (1979b) 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
64. Leonard, B. (1984) Third-order upwinding as a rational basis for computational fluid dynamics. Elsevier, New York
65. Lichtner, P.C. (1985) Continuum model for simultaneous chemical reactions and mass transport in hydrothermal systems. Geochim Cosmochim Acta 49:779-800
66. Lichtner, P.C. (1992) Time-space continuum description of fluid/rock interaction in permeable media. Wat Resource Research 28:3135-3155
67. 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
68. MacQuarrie, K.T.B., Sudicky, E.A., and Frind, E.O. (1990) Simulation of biodegradable organic contaminants in groundwater 1. Numerical formulation in principal directions. Wat Resource Research 26:207-222
69. Marzel, P., Seco, A., Ferrer, J., and Gambaldón, C. (1994) Modeling multiple reactive solute transport with adsorption under equilibrium and nonequilibrium conditions. Adv Wat Resource 17:363-374
70. McNab, W.W., Jr. and Narasimhan, T.N. (1994) Modeling reactive transport of organic compounds in groundwater using a partial redox disequilibrium approach. Wat Resource Research 30:2619-2635
71. McNab, W.W., Jr. and Narasimhan, T.N. (1995) Reactive transport of petroleum hydrocarbon constituents in a shallow aquifer: Modeling geochemical interactions between organic and inorganic species. Wat Resource Research 31:2027-2033
72. Molz, F.J., Widdowson, M.A., and Benefield, L.D. (1986) Simulation of microbial growth dynamics coupled to nutrient and oxygen transport in porous media. Wat Resource Research 22:1207:1216
73. Morel, F.M.M. and Hering, J.G. (1993) Principles and Applications of Aquatic Chemistry. John Wiley, New York
74. Morel, F.M.M. and Morgan, J. (1972) A numerical method for computing equilibria in aqueous chemical systems. Environ Sci and Tech 6:58-67
75. Nagy, K.L., Blum, A.E., and Lasaga, A.C. (1991) Dissolution and precipitation kinetics of kaolinite at 80°C and pH 3: The dependence on solution saturation state. Am J Sci 291:649-686
76. Nagy, K.L. and Lasaga, A.C. (1992) Dissolution and precipitation kinetics of gibbsite at 80°C and pH 3: The dependence on solution saturation state. Geochim Cosmochim Acta 56:3093-3111
77. Narasimhan, T.N. and Witherspoon, RA. (1976). An integrated finite differences method for analyzing fluid flow in porous media. Wat Resource Research 12:57-64
78. Nordstrom, D.K. and Munoz, J.L. (1994) Geochemical Thermodynamics, 2nd ed., Blackwell, Boston
79. Novak, C.F. (1990) Metasomatic Patterns Produced by Infiltration or Diffusion in Permeable Media. Ph.D. Dissertation, The University of Texas at Austin, Austin, TX
80. Novak, C.F. and Sevougian, S.D. (1993) Propagation of dissolution/precipitation waves in porous media. In: Migration and Fate of Pollutants in Soils and Subsoils (D. Petruzzelli, F.G. Helfferich, eds.) NATO ASI Series. Series G: Ecological Sciences, 32, Springer-Verlag, Berlin:275-307
81. Oelkers, E.H., Bjorkum, P.-A., and Murphy, W.M. (1996) A petrographic and computational investigation of quartz cementation and porosity reduction in North Sea sandstones. Am J Sci 296:420-452
82. Oran, E.S., and Boris, J.P. (1987) Numerical Simulation of Reactive Flow. Elsevier, New York
83. Parkhurst, D.L. (1995) User's guide to PHREEQC-A comuter program for speciation, reaction-path, advective transport, and inverse geochemical calculations. U.S. Geol. Survey Water Resources Investigations:95-4227
84. Parkhurst, D.L., Thorstenson, D.C., and Plummer, L.N. (1980) PHREEQE-a computer program for geochemical calculations. U.S. Geological Survey Water Resources Investigations Report 80-96
85. Petzold, L.R. (1983) A description of DASSL: A differential/algebraic system solver. In: Scientific Computing (R.S. Stepleman, ed.), North-Holland, Amsterdam:65-68
86. Press, W.H., Flannery, B.P., Teukolsky, S.A., and Vetterling, W.T. (1986) Numerical Recipes: The Art of Scientific Computing. Cambridge University Press, Cambridge
87. Raffensperger, J.P. and Garven, G. (1995) The formation of unconformity-type uranium ore deposits. 2. Coupled hydrochemical modeling. Am J Sci 295:639-696
88. Reed, M.H. (1982) Calculation of multicomponent chemical equilibria and reaction processes in systems involving minerals, gases, and an aqueous phase. Geochim Cosmochim Acta 46:513-528
89. Regnier, P., Wollast, R., and Steefel, C.I. (in press) Long-term fluxes of reactive species in macrotidal estuaries. Marine Chemistry
90. Robin, M.J.L., Sudicky, E., Gillham, R., and Kachanoski, R. (1991) Spatial variability of strontium distribution coefficients and their correlation with hydraulic conductivity in the Canadian Forces Base Borden aquifer. Wat Resource Research 27:2619-2632
91. Sevougian, S.D., Lake, L.W., and Schechter, R.S. (1995) KGEOFLOW: A new reactive transport simulator for sandstone matrix acidizing. Soc. Petr. Eng. Production and Facilities, February: 13-19
92. 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
93. Simmons, C.S., Ginn, T.R., and Wood, B.D. (1995) Stochastic-convective transport with nonlinear reaction: Mathematical framework. Wat Resource Research 31:2675-2688
94. Simunek, J. and Suarez, D.L. (1994) Two-dimensional transport model for variably saturated porous media with major ion chemistry. Wat Resource Research 30:1115-1133
95. Smith, W.R. and Missen, R.W. (1982) Chemical Reaction Equilibrium Analysis: Theory and Algorithms. Wiley, New York
96. Soetaert, K., Herman, P.M.J., and Middelburg, J.J. (1996) A model of early diagenetic processes from shelf to abyssal depths. Geochim Cosmochim Acta 60:1019-1040
97. 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 hydro thermal systems. Am J Sci 294:529-592
98. Steefel, C.I. and Lichtner, P.C. (1994) Diffusion and reaction in rock matrix bordering a hyperalkaline fluid-filled fracture. Geochim Cosmochim Acta 58:3595-3612
99. 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. Geochim Cosmochim Acta 54:2657-2677
100. Steefel, C.I. and Yabusaki, S.B. (1996) OS3D/GIMRT, Software for Multicomponent-Multidimensional Reactive Transport, User Manual and Programmer's Guide. PNL-11166, Pacific Northwest National Laboratory, Richland, Washington
101. Strang, G. (1968) On the construction and comparison of difference schemes. SIAM J Numer Anal 5:506-517
102. Sweby, P.K. (1984) High resolution schemes using flux limiters for hyperbolic conservation laws. SIAM J Numer Anal 21:995-1011
103. Thompson, J.B. (1959) Local equilibrium in metasomatic processes. In: Researches in Geochemistry (P.H. Abelson, ed.), John Wiley, New York:427-457
104. Tompson, A.F.B. (1993) Numerical simulation of chemical migration in physically and chemically heterogeneous porous media. Wat Resource Research 29:3709-3726
105. Tompson, A.F.B., Schafer, A.L., and Smith, R.W. (1996) Impacts of physical and chemical heterogeneity on cocontaminant transport in a sandy porous medium. Wat Resource Research 32:801-818
106. Unger, A.J.A., Forsyth, P.A., and Sudicky, E.A. (1995) Variable spatial and temporal weighting schemes for use in multi-phase compositional problems. Adv Wat Resource 19:1-27
107. Valocchi, A.J. (1989) Spatial moment analysis of the transport of kinetically sorbing solutes through stratified aquifers. Wat Resource Research 25:273-279
108. Valocchi, A.J. and Malmstead, M. (1992) Accuracy of operator splitting for advection-dispersion-reaction problems. Wat Resource Research 28:1471-1476
109. Van Cappellen, P. and Berner, R.A. (1991) Fluorapatite crystal growth from modified seawater solutions. Geochim Cosmochim Acta 55:1219-1234
110. Van Cappellen, P. and Wang, Y. (1996) Cycling of iron and manganese in surface sediments: a general early diagenetic model. Am J Sci 296:197-243
111. VanderKwaak, J.E., Forsyth, P.A., MacQuarrie, K.T.B., and Sudicky, E.A. (1995) WATSOLV Sparse Matrix Iterative Solver Package Versions 1.01. Unpublished report, Waterloo Centre for Groundwater Research, University of Waterloo, Waterloo, Ontario, Canada
112. Van Der Zee, S.E.A.T.M. and Riemsdijk, W.H.V. (1987) Transport of reactive solute in spatially variable soil systems. Wat Resource Research 23:2059-2069
113. Van Leer, B. (1977a) Towards the ultimate conservative difference scheme. III. Upstream-centered finitedifference schemes for ideal compressible flow. J Comput Phys 23:263-275
114. Van Leer, B. (1977b) Towards the ultimate conservative difference scheme. IV. A new approach to numerical convection. J Comput Phys 23:276
115. Verwer, J.G. (1994) Gauss-Seidel iteration for stiff ODEs from chemical kinetics. SIAM J Sci Comp 15:1243-1250
116. Walter, A.L., Frind, E.O., Blowes, D.W., Ptacek, C.J., and Molson, J.W. (1994) Modeling of multicomponent reactive transport in groundwater: 1. Model development and evaluation. Wat Resource Research 30:3137-3148
117. White, W.B., Johnson, S.M., and Dantzig, G.B. (1958) Chemical equilibrium in complex mixtures. J Comput Phys 28:751-755
118. Wolery, T.J. (1979) Calculation of chemical equilibrium between aqueous solution and minerals: the EQ3/6 software package. Lawrence Livermore Laboratory URCL-52658
119. Wolery, T.J. (1992) EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations: Theoretical Manual, users's guide, and related documentation (Version 7.0). Publ. UCRL-MA-110662 PT III. Lawrence Livermore National Laboratory, Livermore, Ca
120. Wood, B.D., Dawson, C.N., Szecsody, J.E., and Streile, G.P. (1994) Modeling contaminant transport and biodégradation in a layered system. Wat Resource Research 30:1833-1846
121. Wood, B.D., Ginn, T.R., and Dawson, C.N. (1995) Effects of microbial metabolic lag in contaminant transport and biodégradation modeling. Wat Resource Research 31:553-563
122. Yabusaki, S.B., Wood, B.D., and Steefel, C.I. (in prep.) Multidimensional, multicomponent subsurface transport in nonuniform velocity fields: Code verification using an advective reactive streamtube approach
123. Yee, H.C. (1987) Construction of explicit and implicit symmetric TVD schemes and their applications J Comput Phys 68:151-179
124. Yeh, G.T. and Tripathi, V.S. (1989) A critical evaluation of recent developments in hydrogeochemical transport models of reactive multichemical components. Wat Resource Research 25:93-108
125. Yeh, G.T. and Tripathi, V.S. (1991) A model for simulating transport of reactive multispecies components: Model development and demonstration. Wat Resource Research 27:3075-3094
126. Zalesak, S.T. (1987) A preliminary comparison of modern shock-capturing schemes: Linear advection. In: Advances in Computer Methods for Partial Differential Equations, VI, (R. Vichnevetsky and R.S. Stepelman, eds.), IMACS, Rutgers University, New Brunswick, NJ: 15-22
127. Zheng, C. and Bennett, G.D. (1995) Applied Contaminant Transport Modeling: Theory and Practice. Van Nostrand Rheinhold, New York
128. Zysset, A. and Stauffer, F. (1992) Modeling of microbial processes in groundwater infiltration systems. In Mathematical Modelling in Water Resources, (T.F. Russell, R.E. Ewing, C.A. Brebbia, W.G. Gray, and G.F. Pinder, eds.), Computational Mechanics Publications, Billerica, Mass
129. Zysset, A., Stauffer, F., and Dracos, T. (1994) Modeling of chemically reactive groundwater transport. Wat Resource Research 30:2217-2228