Kinetic modeling of microbially-driven redox chemistry of subsurface environments: Coupling transport, microbial metabolism and geochemistry

Journal of Hydrology

Volumn 209, Issue 1-4, 1998, Pages 53-80

  Hunter, Kimberley S ^a   Wang, Yifeng ^b   Van Cappellen, Philippe ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Biodegradation kinetics; Microbial activity; Reactive transport; Redox chemistry; Subsurface environment

Indexed keywords

AQUIFER; BIODEGRADABILITY; BIOGEOCHEMICAL TRANSPORT; COUPLING TRANSPORT; DISSOLUTION; GROUND WATER; KINETIC MODEL; LANDFILL; MICROBE METABOLISM; MICROBIAL ACTIVITY; MICROBIAL DEGRADATION; ORGANIC MATTER; OXYGEN; PRECIPITATION; REDOX REACTION; SORPTION; SUBSURFACE ENVIRONMENT;

BIODEGRADATION; CARBON; GROUNDWATER POLLUTION; HYDROLOGY; MATHEMATICAL MODELS; METABOLISM; MICROORGANISMS; NITROGEN; OXYGEN; REACTION KINETICS; REDOX REACTIONS; WATER BACTERIOLOGY;

BIODEGRADATION PATHWAYS; REACTIVE BIOGEOCHEMICAL TRANSPORT SYSTEMS; SUBSURFACE ENVIRONMENT;

GROUNDWATER GEOCHEMISTRY;

BIOGEOCHEMISTRY; GEOCHEMISTRY; REACTIVE TRANSPORT; REDOX POTENTIAL; SUBSURFACE FLOW;

EID: 0032144374     PISSN: 00221694     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-1694(98)00157-7     Document Type: Article

References (95)

1. Aller R.C. Bioturbation and manganese cycling in hemipelagic sediments. Phil. Trans. R. Soc. Lond. 331:1990;51-68.
2. Allison, J.D., Brown, D.S., Novo-Gradac, K.J., 1991. MINTEQA2/PRODEFA2, A Geochemical Assessment Model for Environmental Systems: Version 3.0 User's Manual. Environ. Res. Lab., Office of Research and Development, US Environmental Protection Agency, Athens, GA.
3. Alvarez P.J.J., Anid P.J., Vogel T.M. Kinetics of toluene degradation by denitrifying aquifer microorganisms. J. Environ. Eng. 120:1994;1327-1336.
4. Appelo, C.A.J., Postma, D., 1993. Geochemistry, Groundwater and Pollution. A.A. Balkema, Rotterdam, Netherlands.
5. Appelo C.A.J., Willemsen A. Geochemical calculations and observations on salt water intrusions. I. A combined geochemical/mixing cell model. J. Hydrol. 94:1987;313-330.
6. Baedecker M.J., Back W. Modern marine sediments as a natural analog to the chemically stressed environment of a landfill. J. Hydrol. 43:1979;393-414.
7. Baedecker M.J., Cozzarelli I.M., Eganhouse R.P., Siegei D.I., Bennett P.C. Crude oil in a shallow sand gravel aquifer. III. Biogeochemical reactions and mass balance modeling in anoxic groundwater. Appl. Geochem. 8:1993;569-586.
8. Balkwill D.L., Ghiorse W.C. Characterization of subsurface bacteria associated with two shallow aquifers in Oklahoma. Appl. Environ. Microbiol. 50:1985;580-588.
9. Berner R.A. A new geochemical classification of sedimentary environments. J. Sed. Petrol. 51:1981;359-365.
10. Bjerg P.L., Rugge K., Pedersen J.K., Christensen T.H. Distribution of redox-sensitive groundwater quality parameters downgradient of a landfill (Grindsted Denmark). Environ. Sci. Technol. 29:1995;1387-1394.
11. Bjerg P.L., Brun A., Nielsen P.H., Christensen T.H. Application of a model accounting for kinetic sorption and degradation to in situ microcosm observations on the fate of aromatic hydrocarbons in an aerobic aquifer. Water Resour. Res. 32:1996;1831-1841.
12. Borden R.C., Bedient P.B. Transport of dissolved hydrocarbons influenced by oxygen-limited biodegradation. 1. Theoretical development. Water Resour. Res. 22:1986;1973-1982.
13. Borden R.C., Daniel R.A., LeBrun L.E., Davis C.W. Intrinsic biodegradation of MTBE and BTEX in a gasoline-contaminated aquifer. Water Resour. Res. 33:1997;1105-1115.
14. Burdige D.J., Dhakar S.P., Nealson K.H. Effects of manganese oxide mineralogy on microbial and chemical manganese reduction. Geomicrobiol. J. 10:1992;27-48.
15. Canfield, D.E., 1993. Organic matter oxidation in marine sediments. In: Wollast, R., MacKenzie, F.T., Chou, L. (Eds.), Interactions of C, N, P, and S Biogeochemical Cycles and Global Change. Springer, Berlin, pp. 333-364.
16. Canfield D.E., Thamdrup B., Hansen J.W. The anaerobic degradation of organic matter in Danish coastal sediments: iron reduction, manganese reduction, and sulfate reduction. Geochim. Cosmochim. Acta. 57:1993;3867-3883.
17. Chapelle, F.H., 1993. Ground-Water Microbiology and Geochemistry. Wiley, New York.
18. Chapelle F.H., Lovley D.R. Rates of microbial metabolism in deep coastal plain aquifers. Appl. Environ. Microbiol. 56:1990;1865-1874.
19. Chapelle F.H., Lovley D.R. Competitive exclusion of sulfate reduction by Fe(III)-reducing bacteria: a mechanism for producing discrete zones of high-iron ground water. Ground Water. 30:1992;29-36.
20. 13C composition of ground water, Floridan aquifer system, South Carolina. Geology. 16:1988;117-121.
21. 2 measurements for delineating redox processes in a contaminated aquifer. Environ. Sci. Technol. 30:1996;3565-3569.
22. Chen Y.-M., Abriola L.M., Alvarez P.J.J., Anid P.J., Vogel T.M. Modeling transport and biodegradation of benzene and toluene in sandy aquifer material: comparisons with experimental measurements. Water Resour. Res. 28:1992;1833-1847.
23. Chou L., Wollast R. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285:1985;963-993.
24. Christensen T.H., Kjeldesn P., Albrechtsen H.-J., Heron G., Nielsen P.H., Bjerg P.L., Holm P.E. Attenuation of landfill leachate pollutants in aquifers. Crit. Rev. Environ. Sci. Technol. 24:1994;119-202.
25. Essaid H.I., Bekins B.A., Godsy E.M., Warren E., Baedecker M.J., Cozzarelli I.M. Simulation of aerobic and anaerobic biodegradation processes at a crude oil spill site. Water Resour. Res. 31:1995;3309-3327.
26. Fritz, B., 1975. Etude thermodynamique et simulation des reactions entre mineraux et solutions. Application a la geochimie des alterations et des eaux continentales. Univ. Louis Pasteur de Strasbourg, Inst. de Geologie, Mem. 41, p. 153.
27. Fry V.A., Istok J.D., Guenther R.B. An analytical solution to the solute transport equation with rate-limited desorption and decay. Water Resour. Res. 29:1993;3201-3208.
28. Hanselmann, K., 1994. Microbial activities and their eco-chemical influence. In: Buffle, J., DeVitre, R.R. (Eds.), Chemical and Biochemical Regulation of Aquatic Systems. Lewis, Boca Raton, FL.
29. Helgeson H.C., Garrels R.M., MacKenzie F.T. Evaluation of irreversible reactions in geochemical processes involving minerals and aqueous solutions. II. Applications. Geochim. Cosmochim. Acta. 33:1969;455-481.
30. Heron G., Crouzet C., Bourg A.C.M., Christensen T.H. Speciation of Fe(II) and Fe(III) in contaminated aquifer sediments using chemical extraction techniques. Environ. Sci. Technol. 28:1994;1698-1705.
31. Jakobsen R., Postma D. In situ rates of sulfate reduction in an aquifer (Rømø, Denmark) and applications for the reactivity of organic matter. Geology. 22:1994;1103-1106.
32. Jørgensen B.B. A comparison of methods for the quantification of bacterial sulfate reduction in coastal marine sediments. II. Calculation from mathematical models. Geomicrob. J. 1:1978;29-48.
33. Jørgensen B.B. Mineralization of organic matter in the sea bed - the role of sulfate reduction. Nature. 296:1982;643-645.
34. Kehew A.E., Passero R.N. pH and redox buffering mechanisms in a glacial drift aquifer contaminated by landfill leachate. Ground Water. 28:1990;728-737.
35. Kharaka, Y.K., Gunter, W.D., Aggarwal, P.K., Perkins, E., Dedraal, J.D., 1988. SOLMINEQ 88: a computer program for geochemical modeling of water-rock interactions. US Geological Survey Water Resources Investigations Report 88-4227.
36. Kinzelbach W., Schäfer W., Herzer J. Numerical modeling of natural and enhanced denitrification processes in aquifers. Water Resour. Res. 27:1991;1123-1135.
37. Kühl M., Jørgensen B.B. Microsensor measurements of sulfate reduction and sulfide oxidation in compact microbial communities of aerobic biofilms. Appl. Environ. Microbiol. 58:1992;1164-1174.
38. Lasaga, A.C., 1995. Fundamental approaches in describing mineral dissolution and precipitation rates. In: White, A.F., Brantley, S.L. (Eds.), Chemical Weathering Rates of Silicate Minerals, Rev. Mineral., vol. 31. Mineralogical Society of America, Washington, DC.
39. Lensing H.J., Vogt M., Herrling B. Modeling of biologically mediated redox processes in the subsurface. J. Hydrol. 159:1994;125-143.
40. Lichtner, P. C., 1996. Continuum formulation of multicomponent-multiphase reactive transport. In: Lichtner, P.C., Steefel, C.I., Oelkers, E.H. (Eds.), Reactive Transport in Porous Media, Rev. Mineral., vol. 34. Mineralogical Society of America, Washington, DC.
41. Lichtner, P.C., Steefel, C.I., Oelkers, E.H. (Eds.), 1996. Reactive Transport in Porous Media, Rev. Mineral., vol. 34. Mineralogical Society of America, Washington, DC.
42. Lindberg R.D., Runnells D.D. Ground water redox reactions: an analysis of equilibrium state applied to Eh measurements and geochemical modeling. Science. 225:1984;925-927.
43. Lovley D.R., Chapelle F.H. Deep subsurface microbial processes. Rev. Geophys. 33:1995;365-381.
44. Lovley D.R., Klug M.J. Model for the distribution of sulfate reduction and methanogenesis in freshwater sediments. Geochim. Cosmochim. Acta. 50:1986;11-18.
45. Lovley D.R., Phillips E.J.P. Rapid assay for microbially reducible ferric iron in aquatic sediments. Appl. Environ. Microbiol. 53:1987;1536-1540.
46. Lovley D.R., Phillips E.J.P. Novel mode of microbial energy metabolism: organic carbon oxidation coupled to dissimilatory reduction of iron or manganese. Appl. Environ. Microbiol. 54:1988;1472-1480.
47. MacQuarrie K.T.B., Sudicky E.A. Simulation of biodegradable organic contaminants in groundwater. 2. Plume behavior in uniform and random flow fields. Water Resour. Res. 26:1990;223-239.
48. MacQuarrie K.T.B., Sudicky E.A., Frind E.O. Simulation of biodegradable organic contaminants in groundwater. 1. Numerical formulation in principal directions. Water Resour. Res. 26:1990;207-222.
49. Madé B., Clement A., Fritz B. Kinetic and thermodynamic modelling of alteration: the geochemical code KINDIS. C. R. Acad. Sci. Paris, Série II. 310:1990;31-36.
50. Madigan, M.T., Martinko, J.M., Parker, J., 1997. Brock Biology of Microorganisms. Prentice Hall, Upper Saddle River, NJ.
51. Matsunaga T., Karametaxas G., von Gunten H.R., Lichtner P.C. Redox chemistry of iron and manganese minerals in river-recharged aquifers: a model interpretation of a column experiment. Geochim. Cosmochim. Acta. 57:1993;1691-1704.
52. McMahon P.B., Chapelle F.H. Microbial production of organic acids in aquitard sediments and its role in aquifer geochemistry. Nature. 349:1991;233-235.
53. 2 in deep coastal plain sediments of South Carolina. Ground Water. 28:1990;693-702.
54. McNab W.W., Narasimhan T.N. Modeling reactive transport of organic compounds in groundwater using a partial redox disequilibrium approach. Water Resour. Res. 30:1994;2619-2635.
55. Millero, F.J., Hershey, J.P., 1989. Thermodynamics and kinetics of hydrogen sulfide in natural waters. In: Saltzman, E.S., Cooper, W.J. (Eds.), Biogenic Sulfur in the Environment. ACS Symposium Series 393, pp. 282-313.
56. Murphy E.M., Schramke J.A., Fredrickson J.K., Bledsoe H.W., Francis A.J., Sklarew D.S., Linehan J.C. The influence of microbial activity and sedimentary organic carbon on the isotope geochemistry of the Middendorf aquifer. Water Resour. Res. 28:1992;723-740.
57. Nagy K.L., Lasaga A.C. Simultaneous precipitation kinetics of kaolinite and gibbsite at 80°C and pH 3. Geochim. Cosmochim. Acta. 57:1993;4329-4335.
58. Nicholson R.V., Cherry J.A., Reardon E.J. Migration of contaminants in groundwater at a landfill: a case study. VI. Hydrogeochemistry. J. Hydrol. 63:1983;131.
59. Nielsen P.H., Bjerg P.L., Nielsen P., Smith P., Christensen T.H. In situ and laboratory determined first-order degradation rate constants of specific organic compounds in an aerobic aquifer. Environ. Sci. Technol. 30:1996;31-37.
60. Parkhurst, D.L., 1995. User's guide to PHREEQC - a computer program for speciation, reaction-path, advective transport, and inverse geochemical calculations. US Geological Survey Water Resources Investigations Report 95-4227.
61. Parkhurst, D.L., Thorstenson, D.C., Plummer, L.N., 1980. PHREEQE - a computer program for geochemical calculations. US Geological Survey Water Resources Investigations Report 80-96.
62. Phelps T.J., Murphy E.M., Pfiffner S.M., White D.C. Comparison between geochemical and biological estimates of subsurface microbial activities. Microb. Ecol. 28:1994;335-349.
63. Plummer L.N., Busby J.F., Lee R.W., Hanshaw B.B. Geochemical modeling of the Madison aquifer in parts of Montana, Wyoming, and South Dakota. Water Resour. Res. 26:1990;1981-2014.
64. Plummer, L.N., Presterson, E.C., Parkhurst, D.L., 1991. An interactive code (NETPATH) for modeling net geochemical reactions along a flow path. US Geological Survey Water Resources Investigations Report 91-4078.
65. Postma D. The reactivity of iron oxides in sediments: a kinetic approach. Geochim. Cosmochim. Acta. 57:1993;5027-5034.
66. 4 reduction interface. Geochim. Cosmochim. Acta. 60:1996;3169-3175.
67. Rifai H.S., Bedient P.B. Comparison of biodegradation kinetics with an instantaneous reaction model for groundwater. Water Resour. Res. 26:1990;637-645.
68. Rittmann, B.E., VanBriesen, J.M., 1996. Microbiological processes in reactive modeling. In: Lichtner, P.C., Steefel, C.I., Oelkers, E.H. (Eds.), Reactive Transport in Porous Media, Rev. Mineral., vol. 34. Mineralogical Society of America, Washington, DC.
69. Rittmann, B.E., Seagren, E., Wrenn, B.A., Valocchi, A.J., Ray, C., Raskin, L., 1994. In Situ Bioremediation. Noyes, Park Ridge, NJ.
70. Robertson W.D., Russell B.M., Cherry J.A. Attenuation of nitrate in aquitard sediments of southern Ontario. J. Hydrol. 180:1996;267-281.
71. Steefel C.I., Lasaga A.C. 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.
72. Steefel C.I., Lichtner P.C. Diffusion and reaction in rock matrix bordering a hyperalkaline fluid-filled fracture. Geochim. Cosmochim. Acta. 58:1994;3595-3612.
73. Steefel, C.I., MacQuarrie, K.T.B., 1996. Approaches to modeling of reactive transport in porous media. In: Lichtner, P.C., Steefel, C.I., Oelkers, E.H. (Eds.), Reactive Transport in Porous Media, Rev. Mineral., vol. 34. Mineralogical Society of America, Washington, DC.
74. Steefel C.I., Van Cappellen P. A new kinetic approach to modeling water-rock interaction: the role of nucleation, precursors, and Ostwald ripening. Geochim. Cosmochim. Acta. 54:1990;2657-2677.
75. Steefel, C.I., 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, WA.
76. Stevens T.O., McKinley J.P., Fredrickson J.K. Bacteria associated with deep, alkaline, anaerobic groundwaters in southwest Washington. Microb. Ecol. 25:1993;35-50.
77. Stumm, W., Morgan, J.J., 1996. Aquatic Chemistry: Chemical Equilibria and Rates in Natural Waters. Wiley, New York.
78. Stumm W., Sulzberger B. The cycling of iron in natural environments: considerations based on laboratory studies of heterogeneous redox processes. Geochim. Cosmochim. Acta. 56:1992;3233-3257.
79. Van Cappellen P., Berner R.A. Fluorapatite crystal growth from modified seawater solutions. Geochim. Cosmochim. Acta. 55:1991;1219-1234.
80. Van Cappellen, P., Gaillard, J.-F., 1996. Biogeochemical dynamics in aquatic sediments. In: Lichtner, P.C., Steefel, C.I., Oelkers, E.H. (Eds.), Reactive Transport in Porous Media, Rev. Mineral., vol. 34. Mineralogical Society of America, Washington, DC.
81. Van Cappellen, P., Wang, Y., 1995. Metal cycling in surface sediments: modeling the interplay of transport and reaction. In: Allen, H.E. (Eds.), Metal Contaminated Aquatic Sediments. Ann Arbor Press, Chelsea, MI, pp. 21-64.
82. Van Cappellen P., Wang Y. 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.
83. Van Cappellen, P., Gaillard, J.-F., Rabouille, C., 1993. Biogeochemical transformations in sediments: kinetic models of early diagenesis. In: Wollast, R., MacKenzie, F.T., Chou L. (Eds.), Interactions of C, N, P, and S Biogeochemical Cycles and Global Change. Springer, Berlin, pp. 401-445.
84. van Genuchten, M.T., Alves, W.J., 1982. Analytical solutions of the one-dimensional convective-dispersive solute transport equation. Tech. Bull. 1661, US Department of Agriculture, Riverside, CA, p. 151.
85. van Riemsdijk, W.H., Hiemstra, T., 1993. Adsorption to heterogeneous surfaces. In: Allen, H.E., Perdue, E.M., Brown, D.S. (Eds.), Metals in Groundwater. Lewis, Chelsea, MI.
86. Vroblesky D.A., Chapelle F.H. Temporal and spatial changes of terminal electron-accepting processes in a petroleum hydrocarbon-contaminated aquifer and the significance for contaminant biodegradation. Water Resour. Res. 30:1994;1561-1570.
87. Wajon J.E., Ho G.-E., Murphy P.J. Rate of precipitation of ferrous iron and formation of mixed iron-calcium carbonates by naturally occurring carbonate materials. Water Res. 19:1985;831-837.
88. Walter A.L., Frind E.O., Blowes D.W., Ptacek C.J., Molson J.W. Modeling of multicomponent reactive transport in groundwater. 1. Model development and evaluation. Water Resour. Res. 30:1994;3137-3148.
89. Wang Y., Van Cappellen P. A multicomponent reactive transport model of early diagenesis: application of redox cycling in coastal marine sediments. Geochim. Cosmochim. Acta. 60:1996;2993-3014.
90. Wang Y., Wang Y., Merino E. Dynamic weathering model: constraints required by coupled dissolution and pseudomorphic replacement. Geochim. Cosmochim. Acta. 59:1995;1559-1570.
91. White, A.F., Brantley, S.L. (Eds.), 1995. Chemical Weathering Rates of Silicate Minerals, Rev. Mineral., vol. 31. Mineralogical Society of America, Washington, DC.
92. White D.C., Fredrickson J.F., Gehron M.H., Smith G.A., Martz R.F. The groundwater aquifer microbiota: biomass, community structure, and nutritional status. Developments Industr. Microbiol. 24:1983;189-199.
93. Widdowson M.A., Molz F.J., Benefield L.D. A numerical transport model for oxygen- and nitrate-based respiration linked to substrate and nutrient availability in porous media. Water Resour. Res. 24:1988;1553-1565.
94. Wolery, T.J., 1979. Calculation of chemical equilibrium between aqueous solution and minerals: the EQ3/6 software package. Lawrence Livermore Laboratory URCL-52658.
95. Wood B.D., Dawson C.N., Szecsody J.E., Streile G.P. Modeling contaminant transport and biodegradation in a layered porous media system. Water Resour. Res. 30:1994;1833-1845.