National Research Program


Reaction-Transport Modeling in Ground-Water Systems

In order to address urgent problems in contaminant migration and to understand many natural geologic processes, we need to be able to model the movement of substances undergoing chemical reactions in ground-water systems. Predictive models will be used to assess the risks of nuclear- and chemical-waste disposal, to analyze contaminant migration from pollution sources, and to determine the susceptibility of aquifers to contamination. Models also are needed to investigate many rock-water interactions, such as the formation of ore deposits and the evolution of ground-water chemistry. The long-range goals of the project are (1) to develop reaction-transport models with varying levels of complexity and data requirements, providing guidelines for the appropriate application of these models given field conditions and limited resources; (2) to incorporate the effects of surface-chemistry phenomena into reaction-transport modeling; (3) to develop methods to identify and quantify important chemical and biological reactions affecting transport of inorganic and organic substances; and (4) to compile estimates of reaction rates and reaction-rate laws for chemical and biological reactions. For models and for additional information about work being done by this project, see project's home page

REPORTS PUBLISHED 2003-2012

Charlton, S.R., and Parkhurst, D.L., 2011, Modules based on the geochemical model PHREEQC for use in scripting and programming languages: Computers and Geosciences, v. 37, no. 10, p. 1653-1663. (on-line abstract of journal article)

Müller, Mike, Parkhurst, D.L., Charlton, S.R., 2011, Programming PHREEQC calculations with C++ and Python, a comparative study: in Maxwell, R., Poeter, E., Hill, M.C., and Zheng, C., eds., MODFLOW and More 2011: Integrated Hydrologic Modeling Conference Proceedings, June 5-8, 2011, Golden, Colorado, p. 632-636. (on-line report in pdf format, 140 KB)

Webb, R.M.T., Mast, M.A., Manning, A.H., Clow, D.W., and Campbell, D.H., 2011, Potential climate change effects on water tables and pyrite oxidation in headwater catchments in Colorado, in Medley, C.N., Patterson, G., and Parker, M.J., eds.,Observing, studying, and managing for change - Proceedings of the Fourth Interagency Conference on Research in the Watersheds: U.S. Geological Survey Scientific Investigations Report 2011–5169, p. 23-33.(on-line article in pdf format)

Webb, R.M.T. , Sandstrom, M.W., Krutz, L.J., and Shaner, D.L., 2011, Simulation of branched serial first-order decay of atrazine and metabolites in adapted and nonadapted soils: Environmental Toxicology and Chemistry, v. 30, no. 9, p. 1973-1981 . (on-line abstract of journal article)

Cravotta, C.A., III, Parkhurst, D.L., Means, B., McKenzie, R., and Arthur, W., 2010, Using the computer program AMDTreat with a PHREEQC titration module to compute caustic quantity, effluent quality, and sludge volume, in Wolkersdorfer, C. and Freund, A., eds., Mine Water and Innovative Thinking: International Mine Water Association 2010 Symposium, Sydney, Nova Scotia, Canada, p. 111-114. (on-line report in pdf format, 152 KB)

Cravotta, C.A., III, Parkhurst, D.L., Means, B., McKenzie, R., Morris, H., and Arthur, W., 2010, A geochemical module for "AMDTreat" to compute caustic quantity, effluent quality, and sludge volume: in Barnhisel, R.I. ed., Bridging Reclamation, Science and Community: 2010 National Meeting of the American Society of Mining and Reclamation, June 5-11, 2010, Pittsburgh, PA, American Society of Mining and Reclamation, Lexington, Kentucky, p. 1413-1436. (on-line report in pdf format, 1435 KB)

Krutz, L.J., Shaner, D.L., Weaver, M.A , Webb, R.M.T., Zablotowicz, R.M., Reddy, K.N., Huang, Y., and Thomson, S.J., 2010, Agronomic and environmental implications of enhanced s-triazine degradation: Pest Management Science, v. 66, no. 5, p. 461-481. (on-line abstract of journal article)

Parkhurst, D.L., Kipp, K.L., and Charlton, S.R., 2010, PHAST Version 2 - A program for simulating groundwater flow, solute transport, and multicomponent geochemical reactions: U.S. Geological Survey Techniques and Methods 6-A35, 235 p. (on-line abstract or on-line publication in pdf format, 3.8 MB)

Christenson, S., Hunt, A.G., and Parkhurst, D.L., 2009, Geochemical Investigation of the Arbuckle-Simpson Aquifer, South-Central Oklahoma, 2004-06: U.S. Geological Survey Scientific Investigations Report 2009-5036, 50 p. (on-line abstract or on-line publication in pdf format, 3.4 MB)

Christenson, S., Hunt, A.G., Parkhurst, D.L., and Osborn, N.I., 2009, Geochemistry of the Arbuckle-Simpson Aquifer: U.S. Geological Survey Fact Sheet 2009-3013, 4 p. (on-line abstract or on-line fact sheet in pdf format, 700 KB)

Riggs, A.C., Stannard, D.I., Maestas, F.B., Karlinger, M.R., and Striegl, R.G., 2009, Soil CO2 flux in the Amargosa Desert, Nevada, during the El Niño 1998 and La Niña 1999: U.S. Geological Survey Scientific Investigations Report 2009-5061, 25 p. (on-line abstract or on-line publication in pdf format, 28.3 MB)

Yager, R.M., Misut, P.E., Langevin, C.D., and Parkhurst, D.L., 2009, Brine migration from a flooded salt mine in the Genesee Valley, Livingston County, New York: Geochemical modeling and simulation of variable-density flow: U.S. Geological Survey Professional Paper 1767, 51 p. (on-line abstract or on-line publication in pdf format, 10.163 MB)

Parkhurst, D.L., and Charlton, S.R., 2008, NetpathXL -An Excel®  interface to the program NETPATH: U.S. Geological Survey Techniques and Methods 6-A26, 11 p. (on-line abstract or on-line publication in pdf format, 377 KB)

Schmidt, H.C. Ross, Ziegler, A.C., and Parkhurst, D.L., 2007, Geochemical effects of induced stream-water and artificial recharge on the Equus Beds aquifer, south-central Kansas, 1995-2004: U.S. Geological Survey Scientific Investigations Report 2007-5025, 58 p. (on-line abstract or on-line report in pdf format, 3 MB)

Christenson, S., Parkhurst, D., Hunt, A,G., Athay, D., 2006, Age-dating ground water beneath Tinker Air Force Base, Midwest City, Oklahoma, 2003-04 : U.S. Geological Survey Fact Sheet 2005-3099, 4p. (on-line fact sheet)

Winograd, I. J., Landwehr, J. M., Coplen, T.B., Sharp, W.D., Riggs, A.C., Ludwig, K.R., and Kolesar, P.T., 2006, Devils Hole, Nevada, d18O Record Extended to the Mid-Holocene: Quaternary Research, v. 66, p. 202-212. (on-line abstract of journal article)

Kolesar, P.T., and Riggs, A.C., 2004, Influence of depositional environment on Devils Hole calcite morphology and petrology, in Sasowsky, I.D., and Mylroie, J., eds., Studies of Cave Sediments -- Physical and Chemical Records of Paleoclimate: New York, Kluwer Academic/Plenum Publishers, p. 227-241.

Parkhurst, D.L., Kipp, K.L., Engesgaard, Peter, and Charlton, S.R., 2004, PHAST--A program for simulating ground-water flow, solute transport, and multicomponent geochemical reactions: U.S. Geological Survey Techniques and Methods 6-A8, 154 p. (on-line abstract or on-line report in pdf format, 2.1 MB)

Petkewich, M.D., Parkhurst, D.L., Conlon, K.J., Campbell, B.G., and Mirecki, J.E., 2004, Hydrologic and Geochemical Evaluation of Aquifer Storage Recovery in the Santee Limestone/Black Mingo Aquifer, Charleston, South Carolina, 1998-2002: U.S. Geological Survey Scientific Investigations Report 2004-5046, 92 p. (on-line abstract or on-line report in pdf format, 33.2 mb)

Riggs, A.C., and Deacon, J.E., 2004, Connectivity in desert aquatic ecosystems - The Devils Hole Story, in Sada, D.W., and Sharpe, S.E., eds., Spring-fed Wetlands, Important Scientific and Cultural Resources of the Intermountain Region, Las Vegas, Nev., May 7-9, 2002, Proceedings: DHS Publication No. 41210, p. 1-38. (on-line paper, in pdf format)

Thorstenson, D.C., and Parkhurst, D.L., 2004, Calculation of individual isotope equilibrium constants for geochemical reactions: Geochimica et Cosmochimica Acta, v. 68, p. 2,449-2,465. (on-line abstract)

Parkhurst, D.L., Stollenwerk, K.G., and Colman, J.A., 2003, Reactive-transport simulation of phosphorus in the sewage plume at the Massachusetts Military Reservation, Cape Cod, Massachusetts, U.S. Geological Survey Water-Resources Investigations Report 03-4017, 33 p. (on-line abstract or report in pdf format - 2.4MB)


For bibliographic citations for Richard Webb prior to 2010, see Modeling of Watershed Systems and Precipitation-Runoff Modeling of Watershed Systems

FOR ADDITIONAL INFORMATION ABOUT THIS PROJECT, CONTACT:
David L. Parkhurst
U.S. Geological Survey, P.O. Box 25046, ms413, Denver Federal Center, Lakewood, CO
Internet: dlpark@usgs.gov
Telephone: 303-236-5098

Alan C Riggs
U.S. Geological Survey, P.O. Box 25046, MS413, Denver Federal Center, Lakewood, CO
Internet: ariggs@usgs.gov
Telephone: 303-236-5182

Richard M. Webb
U.S. Geological Survey, P.O. Box 25046, ms412, Denver Federal Center, Lakewood, CO 80225
Email: rmwebb@usgs.gov
Telephone: 303-236-5025

For information on additional projects in the National Research Program, see Indexes to NRP projects and bibliographies.

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