List of References for PHREEQC and PHAST

This list of references includes papers about or using PHREEQC version 1; PHREEQC version 2; PHAST; and PHREEQM, a precursor to PHREEQC that modeled dispersion as well as advection. The capabilities of PHREEQM have been included in PHREEQC version 2.

1. Appelo, C.A.J, 1994a, Cation and proton exchange, pH variations, and carbonate reactions in a freshening aquifer: Water Resources Research, v. 30, no. 10, p. 2793-2805.

2. Appelo, C.A.J., 1994b. Some calculations on multicomponent transport with cation exchange in aquifers. Ground Water, v. 32, p. 968-975.

3. Appelo, C.A.J. and Beekman, H.E., 1992, Hydrochemical modeling of a seawater diffusion profile, Lake Yssel, The Netherlands. in: Water-Rock Interaction, Kharaka and Maest (eds), Balkema, Rotterdam, ISBN 90 5410 075 3, p. 205-208.

4. Appelo, C.A.J., Drijver, B., Hekkenberg, R. and De Jonge, M., 1999. Modeling of in situ iron removal from groundwater. Ground Water 37, 811-817.

   Explains hitherto not well understood processes during injection of oxygenated water in a reduced aquifer: exchange of ferrous iron and precipitation of iron-hydroxide are the key reactions. Column experiments by Olthoff were modeled. A similar modeling was performed for a field injection in Holland to explain location of precipitates, also with kinetics for multicomponent ion exchange and surface complexation reactions; report is yet restricted and in Dutch.

5. Appelo, C.A.J., and Parkhurst, D.L., 1998, Enhancements to the geochemical model PHREEQC--1D transport and reaction kinetics, Arehart, G.B, and Hulston, J.R., eds, Proceedings of the 9th International Symposium on Water-Rock Interaction, Taupo, New Zealand, 30 March- 3 April, 1998: Balkema, Rotterdam, p. 873-876.

6. Appelo, C.A.J., and Postma, D., 1993, Geochemistry, groundwater and pollution: Balkema, Rotterdam, 526 p.

7. Appelo, C.A.J. and Postma, D., 1999. Variable dispersivity in a column experiment containing ë-MnO2 and FeOOH coated sand. J. Contam. Hydrol., v. 40, pp. 95-106.

   MnO2 was reduced with FeCl2 injected in a column, ironhydroxide precipitates. KBr, used to measure ion exchange and dispersivity, is not a conservative tracer, K+ exchanges and Br- is sorbed at low pH.

8. Appelo, C.A.J. and Postma, D., 1999. A consistent model for surface complexation on birnessite (ë-MnO2) and its application to a column experiment. Geochim. Cosmochim. Acta, v. 63, pp. 3039-3048.

   Complexation constants for sorption onto a diprotic site of the birnessite surface, optimized with PHREEQC-2 and PEST. PHREEQC-2 has a completely user definable punch utility which facilitates PEST input.

9. Postma, D. and Appelo, C.A.J., 2000. Reduction of Mn-oxides by ferrous iron in a flow system: column experiments and reactive transport modeling. Geochim. Cosmochim. Acta, in press.

10. Appelo, C.A.J., Verweij, E., and Schafer, H., 1998, A hydrogeochemical transport model for an oxidation experiment with pyrite/calcite/exchangers/organic matter containing sand: Applied Geochemistry, v. 13, p. 257-268.

    Describes and models the reactions when pyrite oxidizes and iron- hydroxide precipitates in a column experiment.

11. Appelo, C.A.J., and Willemsen, A., 1987, Geochemical calcultions and observations on salt water intrusions, 1, a combined geochemical/mixing cell model: Journal of Hydrology, v. 94, p. 313-330.

12. Appelo, C.A.J., Willemsen, A., Beekman, H.E., and Griffioen, J., 1990, Geochemical calcultions and observations on salt water intrusions, 2, validation of a geochemical model with column experiments: Journal of Hydrology, v. 120, p. 225-250.

13. Beekman, H.E. and Appelo, C.A.J., 1990. Ion chromatography of fresh- and salt-water displacement--laboratory experiments and multicomponent transport modelling: Journal of Contaminant Hydrology, v. 7, p. 21-37.

14. Charlton, S.R., and Parkhurst, D.L., 2002, PhreeqcI--A graphical user interface to the geochemical model PHREEQC: U.S. Geological Survey Fact Sheet FS-031-02, April 2002, 2 p.

    Browse HTML version. Download PDF version.

15. Charlton, S.R., Macklin, C.L., and Parkhurst, D.L., 1997, PhreeqcI--A graphical user interface for the geochemical computer program PHREEQC: U.S. Geological Survey Water-Resources Investigations Report 97-4222, 9 p.

    Browse HTML version. Download PDF version. Download PostScript version.

16. Griffioen, J. and Appelo, C.A.J., 1993, Adsorption of calcium and its complexes by two sediments in calcium-hydrogen-chlorine-carbon dioxide systems: Soil Sci. Soc. Am. J., v. 57, p. 716-722.

17. Hansen, B.K. and Postma, D., 1995, Acidification, buffering, and salt effects in the unsaturated zone of a sandy aquifer, Klosterhede, Denmark: Water Resources Research, v. 31, p. 2795-2809.

18. Merkel, B.J., and Planer-Friedrich, B., 2002, Grundwasserchemie · Praxisorientierter Leitfaden zur numerischen Modellierung von Beschaffenheit, Kontamination und Sanierung aquatischer Systeme, Springer-Verlag, 219 p.

19. Parkhurst, D.L., 1995, User's guide to PHREEQC--A computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations: U.S. Geological Survey Water-Resources Investigations Report 95-4227, 143 p.

    The manual for version 1 has 12 example calculations, some of which approach field-scale modeling. This manual is available at the PHREEQC page in postscript, pdf, and html formats.

20. Parkhurst, D.L., 1997, Geochemical mole-balance modeling with uncertain data: Water Resources Research, v. 33, no. 8, p. 1957-1970.

    Description of the theory of inverse modeling with uncertainty. Example calculations from the Central Oklahoma Aquifer and the Madison Aquifer.

21. Parkhurst, D.L. and Appelo, C.A.J., 1999, User's guide to PHREEQC (version 2)--A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations: U.S. Geological Survey Water-Resources Investigations Report 99-4259, 312 p.

    The manual for version 2 has 18 example calculations, some of which approach field-scale modeling. This manual is available at the PHREEQC page in postscript, pdf, and html formats.

22. 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. Abstract and download

23. Parkhurst, D.L., Stollenwerk, K.G., and Colman, J.A., 2003, Reactive-transport simulation of phosphorus in th esewage plume at the Massachusetts Military Reservation, Cape Cod, Massachusetts: U.S. Geological Survey Water-Resources Investigagions Report 03-4017, 33 p. Abstract and download

    Reactive transport model with PHAST to estimate flux of phosphorus to Ashumet Pond. Reacitons include surface complexation of phosphorus and cations, organic decomposition, mineral equilibrium, and kinetic sequestration of phosphorus in iron oxyhydroxides.

24. Petkewich, M.D., Parkhurst, D.L., Conlon, K.J., Campbell, B.G.; 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. Abstract and download

    Aquifer storage recovery experiment. PHAST was used to analyze the chemical reactions in the coastal plain aquifer and model the recovery of potable water.

25. Plummer, L. N., Parkhurst, D. L., Fleming, G. W., Dunkle, S. A., 1988, A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines. U.S. Geological Survey Water-Resources Investigations Report 88-4153, 310 p. Abstract and download

    This is the documentation for PHRQPITZ, an implementation of the Pitzer specific-ion interaction model for the thermodynamics of aqueous solutions. This aqueous model has been implemented in PHREEQC version 2.12 and the PHRQPITZ manual serves as the documentation.

26. Postma, D., Boesen, C., Kristiansen, H. and Larsen, F., 1991. Nitrate reduction in an unconfined sandy aquifer: water chemistry, reduction processes, and geochemical modeling. Water Resour. Res., v. 27, pp. 2027-2045.

27. Stigter, T.Y., Van Ooijen, S.P.J., Post, V.E.A., Appelo, C.A.J. and Carvalho Dill, A.M.M., 1998. A hydrological and hydrochemical explanation of the groundwater composition under irrigated land in a Mediterranean environment, Algarve, Portugal. J. Hydrol., v. 208, pp. 262-279.

    Water quality is determined by agricultural activities: pumping, evapotranspiration, irrigation return flow, mixing, cation exchange and calcite precipitation are the major processes here.

28. Stollenwerk, K.G., and Parkhurst, D.L., 1999, Modeling the evolution and natural remediation of a ground-water sewage plume, in Morganwalp, D.W., and Buxton, H.T., eds., U.S. Geological Survey Toxic Substances Hydrology Program--Proceedings of the Technical Meeting, Charleston, South Carolina, March 8-12, 1999--Volume 3 of 3--Subsurface Contamination from Point Sources: U.S. Geological Survey Water-Resources Investigations Report 99-4018C.

    Uses kinetic reactions and surface complexation to model phosphorus transport in the evolution of a sewage plume and prediction following closure of the sewage treatment plant.

29. Thorstenson, D.C., and Parkhurst, D.L., 2002, Calculation of individual isotope equilibrium constants for implementation in geochemical models: U.S. Geological Survey Water-Resources Investigations Report 02-4172, 129 p.

    Abstract and download PDF

    Documents isotope features in PHREEQC version 2.7 and presents theory of treating isotopes as individual geochemical components.

30. Van Breukelen, B.M., Appelo, C.A.J., and Olsthoorn, T.N., 1998, Hydrogeochemical transport modelling of 24 years of Rhine water infiltration in the dunes of the Amsterdam water supply: Journal of Hydrology, v. 209, pp. 281-296.

    Models reactions along flowpaths; cation exchange, calcite dissolution/precipitation, oxygen reduction and denitrification are important.

31. Van Breukelen, B.M., Griffioen, J., 2004. Biogeochemical processes at the fringe of a landfill leachate pollution plume: potential for dissolved organic carbon, Fe(II), Mn(II), NH4 and CH4 oxidation. Journal of Contaminant Hydrology, 73: 181-205

    Reactive transport modeling of biogeochemical processes at the fringe of a landfill leachate plume experiencing an uplift. Processes included were cation-exchange, proton-buffering, and degassing of methane.

32. Van Breukelen, B.M., Griffioen, J., Röling, W.F.M., Van Verseveld, H.W., 2004. Reactive transport modelling of biogeochemical processes and carbon isotope geochemistry inside a landfill leachate plume. Journal of Contaminant Hydrology, 70: 249-269.

    Reactive transport modeling of a central flow path in a landfill leachate plume including simulation of the carbon-13 isotope geochemistry. Processes included were biodegradation of DOC coupled to iron-reduction, kinetic precipitation of calcite and siderite, cation-exchange, proton-buffering, and degassing. PEST was used for model calibration.

33. Van Breukelen, B.M., Röling, W.F.M., Groen, J., Griffioen, J., Van Verseveld, H.W., 2003. Biogeochemistry and isotope geochemistry of a landfill leachate plume. Journal of Contaminant Hydrology, 65: 245-268.

    Inverse geochemical modeling of a landfill leachate plume. Processes included were iron-reduction coupled to DOC degradation, cation-exchange and precipitation of Ca, Mg, Fe carbonates.

34. Vrabel, Joseph, and Glynn, P.D., 1998, User's guide to PHRQCGRF--A computer program for graphical interpretation of PHREEQC geochemical transport simulations: U.S. Geological Survey Open-File Report 98-281, 30 p.

    Avaialable at PHRQCGRF page

35. Zhu, Chen, and Anderson, Gregory, 2002, Environmental applications of geochemical modeling: Cambridge University Press, 284 p.

email: dlpark@usgs.gov