A sequential partly iterative approach for multicomponent reactive transport with CORE2D

Computational Geosciences

Volumn 13, Issue 3, 2009, Pages 301-316

  Samper, Javier ^a   Xu, Tianfu ^b   Yang, Changbing ^a  

^a UNIVERSITY OF A CORUÑA   (Spain)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

CORE; Numerical model; Reactive transport; Sequential iteration

Indexed keywords

ACID BASE; AQUITARDS; CATION EXCHANGE REACTIONS; CHEMICAL EQUATIONS; COMPUTING TIME; CORE; COUPLED TRANSPORT; CPU TIME; FINITE ELEMENT CODES; GEOCHEMICAL REACTION; HEAT TRANSPORT; HYDRAULIC PARAMETERS; ITERATIVE ALGORITHM; ITERATIVE APPROACH; KINETIC CONDITIONS; LIQUID PHASIS; LOCAL CHEMICAL EQUILIBRIUM; MICROBIAL PROCESS; MULTICOMPONENTS; NON-ITERATIVE; NONLINEAR ISOTHERMS; NONSINGULARITY; NUMERICAL ERRORS; NUMERICAL MODEL; REACTIVE SOLUTES; REACTIVE TRANSPORT; SATURATED WATER; SEQUENTIAL ITERATION; SURFACE COMPLEXATION;

ANALYTICAL GEOCHEMISTRY; AQUIFERS; ATMOSPHERIC TEMPERATURE; CHEMICAL ELEMENTS; CHEMISTRY; COMPLEXATION; COMPUTER SCIENCE; ION EXCHANGE; MINERALS; NEWTON-RAPHSON METHOD; PHASE EQUILIBRIA; REDOX REACTIONS; SEMICONDUCTOR DEVICE MANUFACTURE; SILICATE MINERALS; SOLUTE TRANSPORT; SORPTION; TWO DIMENSIONAL;

CONVERGENCE OF NUMERICAL METHODS;

ALGORITHM; COMPLEXATION; EQUATION; FINITE ELEMENT METHOD; ISOTHERM; KINETICS; NUMERICAL MODEL; REACTIVE TRANSPORT; SOLUTE TRANSPORT; WATER FLOW;

BARCELONA [CATALONIA]; CATALONIA; EURASIA; EUROPE; LLOBREGAT DELTA; SOUTHERN EUROPE; SPAIN;

EID: 70449527824     PISSN: 14200597     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10596-008-9119-5     Document Type: Article

References (68)

1. Appelo, C.A.J., Postma, D.: Geochemistry, Groundwater and Pollution. Balkema, Rotterdam (1993)
2. C.A.J. Appelo 1994 Cation and proton exchange, pH variations and carbonate reactions in a freshening aquifer Water Resour. Res. 30 10 2793 2805 10.1029/94WR01048 (Pubitemid 289084)
3. Atkinson, K.: An Introduction to Numerical Analysis. Wiley, New Jersey, 573 pp (1989)
4. C. Ayora C. Taberner M.W. Saaltink J. Carrera 1998 The genesis of dedolomites: a discussion based on reactive transport modeling J. Hydrol. 209 346 365 10.1016/S0022-1694(98)00095-X (Pubitemid 28514536)
5. G.A. Cederberg R. Street J.O. Leckie 1985 A groundwater mass transport and equilibrium chemistry model for multicomponent systems Water Resour. Res. 21 8 1095 1104 10.1029/WR021i008p01095
6. A. Chilakapati S. Yabusaki J. Szecsody W. MacEvoy 2000 Groundwater flow, multicomponent transport and biogeochemistry: development and application of a coupled process model J. Contam. Hydrol. 43 3-4 303 325 10.1016/S0169-7722(99) 00107-2
7. Z. Dai J. Samper 2004 Inverse problem of multicomponent reactive chemical transport in porous media: formulation and applications Water Resour. Res. 40 W07407 10.1029/2004WR003248 doi:10.1029/2004WR003248
8. Z. Dai J. Samper 2006 Inverse modeling of water flow and multicomponent reactive transport in coastal aquifer systems J. Hydrol. 327 447 461 10.1016/j.jhydrol.2005.11.052 doi:10.1016/j.jhydrol.2005.11.052 (Pubitemid 44093539)
9. Z. Dai J. Samper R. Ritzi 2006 Identifying geochemical processes by inverse modeling of multicomponent reactive transport in Aquia aquifer Geosphere 4 4 210 219 10.1130/GES00021.1
10. Engesgaard, P.: Model for Biological Clogging in 3D, Brief User's Manual and Guide. Department of Hydrodynamics and Water Resources, Danish Technology University (2000)
11. J.M. Galíndez J. Molinero J. Samper C.B. Yang 2006 Simulating concrete degradation processes by reactive transport models J. Phys. IV France 136 177 188 10.1051/jp4:2006136019 (Pubitemid 46179777)
12. E.J. Garboczi D.P. Bentz 1992 Computer simulation of the diffusivity of cement-based materials J. Mater. Sci. 27 2083 2092 10.1007/BF01117921
13. T.R. Ginn E.M. Murphy A. Chilakapati U. Seeboonruang 2001 Stochastic-convective transport with nonlinear reaction and mixing: application to intermediate-scale experiments in aerobic biodegradation in saturated porous media J. Contam. Hydrol. 48 1-2 121 149 10.1016/S0169-7722(00)00168-6 (Pubitemid 32141061)
14. J. Herzer W. Kinzelbach 1989 Coupling of transport and chemical processes in numerical transport models Geoderma 44 115 127 10.1016/0016-7061(89)90022-0
15. Horn, R., Johnson, Ch.: Matrix Analysis. Cambridge University Press, Cambridge (1985)
16. V. Iribar J. Carrera E. Custodio A. Medina 1997 Inverse modelling of seawater intrusion in the Llobregat delta deep aquifer J. Hydrol. 198 1-4 226 244 10.1016/S0022-1694(96)03290-8 (Pubitemid 27340894)
17. J.J. Kaluarachchi J.C. Parker 1990 Modeling multicomponent organic chemical transport in three-fluid-phase porous media J. Contam. Hydrol. 5 4 349 374 10.1016/0169-7722(90)90025-C (Pubitemid 20196322)
18. D.J. Kirkner A.A. Jennings T.L. Theis 1985 Multisolute mass transport with chemical interaction kinetics J. Hydrol. 76 1-2 107 117 10.1016/0022-1694(85)90092-7
19. H.J. Lensing M. Vogt B. Herrling 1994 Modeling of biologically mediated redox processes in the subsurface J. Hydrol. 159 1-4 125 143 10.1016/0022-1694(94)90252-6
20. Lichtner, P.C.: Continuum formulation of multicomponent-multiphase reactive transport. In: Lichtner, P.C., Steefel, C.I., Oelkers, E.H. (Eds.) Reviews in Mineralogy. Reactive Transport in Porous Media. Mineralogical Society of America, Washington, DC. (1996)
21. C.W. Liu T.N. Narasimhan 1989 Redox-controlled multiple species reactive chemical transport, 2. Verification and application Water Resour. Res. 25 883 910 10.1029/WR025i005p00883
22. K. Maher C.I. Steefel D.J. DePaolo B.E. Viani 2006 The mineral dissolution rate conundrum: Insights from reactive transport modeling of U isotopes and pore fluid chemistry in marine sediments Geochim. Cosmochim. Acta 70 2 337 363 10.1016/j.gca.2005.09.001 (Pubitemid 43109700)
23. Manzano, M.: Génesis del agua intersticial del acuitardo del delta del Llobregat: origen de los solutos y transporte interactivo con el medio sólido, Ph.D. Dissertation, Universidad Politécnica de Cataluña, Barcelona, Spain. (in Spanish). (1993)
24. J. Molinero J. Samper 2006 Modeling of reactive solute transport in fracture zones of granitic bedrocks J. Contam. Hydrol. 82 293 318 10.1016/j.jconhyd.2005.10.008 (Pubitemid 43011317)
25. J. Molinero J. Samper G. Zhang C. Yang 2004 Biogeochemical reactive transport model of the redox zone experiment of the Äspö hard rock laboratory in Sweden Nucl. Technol. 148 151 165
26. Nienhuis, P., Appelo, C.A.T., Willemsen, A.: Program PHREEQM: modified from PHREEQM for use in mixing cell flow tube (1991)
27. 2 Energy 29 9-10 1431 1444 10.1016/j.energy.2004.03.077 (Pubitemid 38728692)
28. P. Regnier J.P. O'Kane C.I. Steefel J.P. Vanderborght 2002 Modeling complex multi-component reactive-transport systems: towards a simulation environment based on the concept of a knowledge base Appl. Math. Model. 26 9 913 927 1015.92050 10.1016/S0307-904X(02)00047-1 (Pubitemid 35197889)
29. I.G. Richardson 1999 The nature of C-S-H in hardened cements Cem. Concr. Res. 29 1131 1147 10.1016/S0008-8846(99)00168-4
30. M.W. Saaltink C. Ayora P.J. Stuyfzand H. Timmer 2003 Analysis of a deep well recharge experiment by calibrating a reactive transport model with field data J. Contam. Hydrol. 65 1-2 1 18 10.1016/S0169-7722(02)00236-X (Pubitemid 36802387)
31. M.W. Saaltink J. Carrera C. Ayora 2000 A comparison of two approaches for reactive transport modelling J. Geochem. Explor. 69-70 97 101 10.1016/S0375-6742(00)00012-1 (Pubitemid 30488291)
32. K.M. Salvage G.-T. Yeh 1998 Development and application of a numerical model of kinetic and equilibrium microbiological and geochemical reactions (BIOKEMOD) J. Hydrol. 209 1-4 27 52 10.1016/S0022-1694(98)00120-6 (Pubitemid 28514521)
33. 2D: a code for non-isothermal water flow and reactive solute transport. Users manual version 2. ENRESA Technical Publication 06/2000: 131 pp (2000)
34. 2D version 4: a code for non-isothermal water flow and reactive solute transport. Users Manual. University of La Coruña, Spain (2003)
35. J. Samper C. Yang 2006 Stochastic analysis of transport and multicomponent competitive monovalent cation exchange in aquifers Geosphere 2 102 112 10.1130/GES00030.1
36. J. Samper G. Zhang L. Montenegro 2006 Coupled microbial and geochemical reactive transport models in porous media: formulation and application to synthetic and in situ experiments J. Iberian Geol. 32 2 215 231
37. J. Samper C. Yang A. Naves A. Yllera A. Hernández J. Molinero J.M. Soler P. Hernán J.C. Mayor J. Astudillo 2006 A fully 3-D anisotropic model of DI-B in situ diffusion experiment in the Opalinus clay formation Phys. Chem. Earth 31 531 540
38. J. Samper C. Yang 2007 An approximate analytical solution for multicomponent cation exchange reactive transport in groundwater Trans. Porous Media 69 67 88 10.1007/s11242-006-9065-4 (Pubitemid 46979530)
39. J. Samper L. Zheng A.M. Fernández L. Montenegro 2008 Inverse modeling of multicomponent reactive transport through single and dual porosity media J. Contam. Hydrol. 98 3-4 115 127 10.1016/j.jconhyd.2008.03.008
40. J. Samper L. Zheng L. Montenegro 2008 Inverse hydrochemical models of aqueous extract experiments Phys. Chem. Earth 33 12-13 1009 1018 doi:10.1016/j.pce.2008.05.012
41. J. Samper L. Zheng L. Montenegro A.M. Fernández P. Rivas 2008 Testing coupled thermo-hydro-chemical models of compacted bentonite after dismantling the FEBEX in situ test Appl. Geochem. 23 5 1186 1201 10.1016/j.apgeochem.2007.11.010 doi:10.1016/j.apgeochem.2007.11.010
42. J. Simunek D. Suarez 1994 Two-dimensional transport model for variably saturated porous media withmajor ion chemistry Water Resour. Res. 30 4 1115 1133 10.1029/93WR03347
43. Steefel, C.I.: 1DREACT, One Dimensional Reaction-Transport Model. User Manual and Programmer's Guide. Pacific Northwest Laboratories, Batelle, Washington (1993)
44. C.I. Steefel D.J. DePaolo P.C. Lichtner 2005 Reactive transport modeling: an essential tool and a new research approach for the Earth sciences Earth Planet. Sci. Lett. 240 3-4 539 558 10.1016/j.epsl.2005.09.017 (Pubitemid 41685324)
45. C.I. Steefel P.C. Lichtner 1994 Diffusion and reaction in rock matrix bordering a hyperalkaline fluid-filled fracture Geochim. Cosmochim. Acta 58 17 3595 3612 10.1016/0016-7037(94)90152-X
46. C.I. Steefel A.C. Lasaga 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 Am. J. Sci. 294 529 592
47. C.I. Steefel K.T.B. MacQuarrie 1996 Approaches to modelling of reactive transport in porous media. In: Reactive Transport in Porous Media Rev. Mineral. 34 83 129 (Mineralogical Society of America)
48. C.I. Steefel P.C. Lichtner 1998 Multicomponent reactive transport in discrete fractures: II: infiltration of hyperalkaline groundwater at Maqarin, Jordan, a natural analogue site J. Hydrol. 209 1-4 200 224 10.1016/S0022- 1694(98)00173-5 (Pubitemid 28514529)
49. C.I. Steefel P. Van Cappellen 1990 A new kinetic approach to modeling water-rock interaction: the role of nucleation, precursors, and Ostwald ripening Geochim. Cosmochim. Acta 54 10 2657 2677 10.1016/0016-7037(90)90003-4
50. Stumm, W., Morgan, J.J.: Aquatic Chemistry: An Introduction Emphasizing Chemical Equilibria in Natural Waters. Wiley, New York (1981)
51. C.J. Tebes-Stevens A. Valocchi J.M. VanBriesen B.E. Rittmann 1998 Multicomponent transport with coupled geochemical and microbiological reactions: model description and example simulations J. Hydrol. 209 1-4 8 26 10.1016/S0022-1694(98)00104-8 (Pubitemid 28514520)
52. A.J. Valocchi M. Malmstead 1992 A note on the accuracy of operator splitting for advection-dispersion-reaction problems Water Resour. Res. 28 5 1471 1476 10.1029/92WR00423 (Pubitemid 23372274)
53. Xu, T.: Modeling non-isothermal multicomponent reactive solute transport through variably saturated porous media. Ph.D. Dissertation, University of La Coruña, La Coruña, Spain (1996)
54. T. Xu J. Samper C. Ayora M. Manzano E. Custodio 1999 Modeling of non-isothermal multicomponent reactive transport in field scale porous media flow systems J. Hydrol. 214 144 164 10.1016/S0022-1694(98)00283-2 (Pubitemid 29087403)
55. T. Xu S.P. White K. Pruess G.H. Brimhall 2000 Modeling of pyrite oxidation in saturated and unsaturated subsurface flow systems Trans. Porous Media 39 1 25 56 10.1023/A:1006518725360 (Pubitemid 30221907)
56. A.L. Walter E.O. Frind D.W. Blowes C.J. Ptacek J.W. Molson 1994 Modeling of multicomponent reactive transport in groundwater, 1. Model development and evaluation Water Resour. Res. 30 11 3137 3148 10.1029/94WR00955 (Pubitemid 292094)
57. Wolery, T.J.: EQ3NR, A computer program for geochemical aqueous speciation-solubility calculations (version 7.0), Lawrence Livermore Laboratory (1992)
58. S.B. Yabusaki C.I. Steefel B.D. Wood 1998 Multidimensional, multicomponent, subsurface reactive transport in nonuniform velocity fields: code verification using an advective reactive streamtube approach J. Contam. Hydrol. 30 3-4 299 331 10.1016/S0169-7722(97)00050-8 (Pubitemid 28223512)
59. Yang, C.: Conceptual and numerical coupled thermal-hydro-bio-geochemical models for three-dimensional porous and fractured media. PhD thesis, University of La Coruña, La Coruña, Spain (2006)
60. C. Yang J. Samper J. Molinero M. Bonilla 2007 Modelling geochemical and microbial consumption of dissolved oxygen after backfilling a high level radiactive waste repository J. Contam. Hydrol. 93 130 148 10.1016/j.jconhyd. 2007.01.008 (Pubitemid 47088015)
61. C. Yang J. Samper L. Montenegro 2008 A coupled non-isothermal reactive transport model for long-term geochemical evolution of a HLW repository in clay Environ. Geol. 53 1627 1638 10.1007/s00254-007-0770-2 (Pubitemid 351178539)
62. C. Yang J. Samper J. Molinero 2008 Inverse microbial and geochemical reactive transport models in porous media Phys. Chem. Earth 33 12-13 1026 1034 doi:10.1016/j.pce.2008.05.016
63. Yang, C., Samper, J.: A subgrid scale stabilized finite element method to multicomponent reactive transport in porous media. Trans. Porous Media (2008). doi: 10.1007/s11242-008-9288-7
64. G.T. Yeh V.S. Tripathi 1989 A critical evaluation of recent developments of hydrogeochemical transport models of reactive multichemical components Water Resour. Res. 25 1 93 108 10.1029/WR025i001p00093
65. G.T. Yeh V.S. Tripathi 1991 A model for simulating transport of reactive multispecies components: model development and demonstration Water Resour. Res. 27 12 3075 3094 10.1029/91WR02028
66. Yeh, G.T.: Computational Subsurface Hydrology, Reactions, Transport and Fate of Chemicals and Microbes. Kluwer, The Netherlands (2000)
67. Zhang, G.: Nonisothermal hydrobiogeochemical models in porous media. PhD dissertation, University of A Coruña, La Coruña, Spain (2001)
68. G. Zhang J. Samper L. Montenegro 2008 Coupled thermo-hydro-bio- geochemical reactive transport model of the CERBERUS heating and radiation experiment in Boom clay Appl. Geochem. 23 932 949 10.1016/j.apgeochem.2007.09. 010