PHREEQCI--A graphical user interface to the geochemical model PHREEQC
No abstract available.
Fact Sheet↗
Geology topics
D.L. Parkhurst
Publications and source records attributed to D.L. Parkhurst.
User's guide to PHREEQC, a computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations
PHREEQC is a computer program written in the C programming language that is designed to perform a wide variety of aqueous geochemical calculations. PHREEQC is based on an ion-association aqueous model and has capabilities for (1) speciation and saturation-index calculations, (2) reaction-path and advective-transport calculations involving specified irreversible reactions, mixing of solutions, mineral and gas equilibria surface-complex-ation reactions, and ion-exchange reactions, and (3) inverse modeling, which finds sets of mineral and gas mole transfers that account for composition differences between waters, within specified compositional uncertainties. PHREEQC is derived from the Fortran program PHREEQE, but it has been completely rewritten in C with the addition many new capabilities. New features include the capabilities to use redox couples to distribute redox elements among their valence states in speciation calculations; to model ion-exchange and surface-complex-ation reactions; to model reactions with a fixed-pressure, multicomponent gas phase (that is, a gas bubble); to calculate the mass of water in the aqueous phase during reaction and transport calculations; to keep track of the moles of minerals present in the solid phases and determine automatically the thermodynamically stable phase assemblage; to simulate advective transport in combination with PHREEQC's reaction-modeling capability; and to make inverse modeling calculations that allow for uncertainties in the analytical data. The user interface is improved through the use of a simplified approach to redox reactions, which includes explicit mole-balance equations for hydrogen and oxygen; the use of a revised input that is modular and completely free format; and the use of mineral names and standard chemical symbolism rather than index numbers. The use of (2) eliminates nearly all limitations on army sizes, including numbers of elements, aqueous species, solutions, phases, and lengths of character strings. A new equation solver that optimizes a set of equalities subject to both equality and inequality constraints is used to determine the thermodynamically stable set of phases in equilibrium with a solution. A more complete Newton-Raphson formulation, master-species switching, and scaling of the algebraic equations reduce the number of failures of the numerical method in PHREEQC relative to PHREEQE. This report presents the equations that are the basis for chemical equilibrium and inverse-modeling calculations in PHREEQC, describes the input for the program, and presents twelve examples that demonstrate most of the program's capabilities.
Water-Resources Investigations Report↗
Ground-water quality assessment of the central Oklahoma Aquifer, Oklahoma; project description
In April 1986, the U.S. Geological Survey began a pilot program to assess the quality of the Nation's surface-water and ground-water resources. The program, known as the National Water-Quality Assessment (NAWQA) program, is designed to acquire and interpret information about a variety of water-quality issues. The Central Oklahoma aquifer project is one of three ground-water pilot projects that have been started. The NAWQA program also incudes four surface-water pilot projects. The Central Oklahoma aquifer project, as part of the pilot NAWQA program, will develop and test methods for performing assessments of ground-water quality. The objectives of the Central Oklahoma aquifer assessment are: (1) To investigate regional ground-water quality throughout the aquifer in the manner consistent with the other pilot ground-water projects, emphasizing the occurrence and distribution of potentially toxic substances in ground water, including trace elements, organic compounds, and radioactive constituents; (2) to describe relations between ground-water quality, land use, hydrogeology, and other pertinent factors; and (3) to provide a general description of the location, nature, and possible causes of selected prevalent water-quality problems within the study unit; and (4) to describe the potential for water-quality degradation of ground-water zones within the study unit. The Central Oklahoma aquifer, which includes in descending order the Garber Sandstone and Wellington Formation, the Chase Group, the Council Grove Group, the Admire Group, and overlying alluvium and terrace deposits, underlies about 3,000 square miles of central Oklahoma and is used extensively for municipal, industrial, commercial, and domestic water supplies. The aquifer was selected for study by the NAWQA program because it is a major source for water supplies in central Oklahoma and because it has several known or suspected water-quality problems. Known problems include concentrations of arsenic, chromium, selenium, and gross-alpha activity that exceed drinking-water standards. Suspected problems include possible contamination of the aquifer by oil-field brines and drilling fluids, pesticides, industrial chemicals, septic-tank effluent, fertilizers, and leakage from sewage systems and underground tanks used for storage of hydrocarbons. There are four major components of the Central Oklahoma aquifer project. The first component is the collection and analysis of existing information, including chemical, hydrologic, and land-use data. The second component is the geohydrologic and geochemical investigations of the aquifer flow system. The third component is the sampling for a wide variety of inorganic, organic, and radioactive constituents as part a regional survey that will produce a consistent set of data among all ground-water pilot projects. These data can be used to: (1) Define regional ground-water quality within the Central Oklahoma aquifer, and (2) compare water quality in the Central Oklahoma aquifer to the water quality in the other ground-water study units of the NAWQA program. The fourth component is topical studies that will address, in more detail, some of the major water-quality issues pertaining to the aquifer.
Open-File Report↗
Methods for the collection of geochemical data from the sediments of the tidal Potomac River and estuary and data for 1978-1980
The chemical composition of bottom sediments and their associated pore waters from the tidal Potomac River and Estuary was studied from May 1978 through June 1980. Pore waters were routinely analyzed for pH, Eh, alkalinity, and concentrations of sulfide, sulfate, phosphate, carbon, ammonium, silica, iron, manganese, chloride, sodium, potassium, calcium, and magnesium. Porosity, weight loss on ignition, and carbon, nitrogen, and phosphorus contents were determined for the solid sediments. The range of salinity and chemical composition encountered in the estuary frequently necessitated modifications of standard methods of analysis. Therefore, the methods used, their modifications, and their limitations are presented in some detail. The appendix lists the data obtained from six sampling periods. (USGS)
Open-File Report↗
Development of reaction models for ground-water systems
Methods are described for developing geochemical reaction models from the observed chemical compositions of ground water along a hydrologic flow path. The roles of thermodynamic speciation programs, mass balance calculations, and reaction-path simulations in developing and testing reaction models are contrasted. Electron transfer is included in the mass balance equations to properly account for redox reactions in ground water. The mass balance calculations determine net mass transfer models which must be checked against the thermodynamic calculations of speciation and reaction-path programs. Although reaction-path simulations of ground-water chemistry are thermodynamically valid, they must be checked against the net mass transfer defined by the mass balance calculations. An example is given testing multiple reaction hypotheses along a flow path in the Floridan aquifer where several reaction models are eliminated. Use of carbon and sulfur isotopic data with mass balance calculations indicates a net reaction of incongruent dissolution of dolomite (dolomite dissolution with calcite precipitation) driven irreversibly by gypsum dissolution, accompanied by minor sulfate reduction, ferric hydroxide dissolution, and pyrite precipitation in central Florida. Along the flow path, the aquifer appears to be open to CO 2 initially, and open to organic carbon at more distant points down gradient.
Geochimica et Cosmochimica Acta↗
Authigenic vivianite in Potomac River sediments: control by ferric oxy-hydroxides
Sand-size particles of vivianite (Fe 3 (PO 4 ) 2 .8H 2 O) have been identified in surficial sediments of the tidal Potomac River near a major sewage treatment plant. Vivianite is concentrated in a surface layer of coarse-sand dredge spoil, which overlies much finer sediment. Although saturation indices indicate that the pore waters of virtually all the sediments in the study area are supersaturated with respect to vivianite, it is found only in association with dredge spoil. Pore-water profiles of Fe, P, and Eh, and the size and morphology of individual grains, indicate that the vivianite is authigenic. The major control on the occurrence of the mineral is the presence or absence of amorphous ferric oxy-hydroxides, which react with pore-water phosphorus to form stable ferric hydroxy-phosphates preferentially to the formation of vivianite.--Modified journal abstract.
Journal of Sedimentary Petrology↗