Summary

Abstract: PHREEQC- A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations is written in the C programming language that is designed to perform a wide variety of low-temperature aqueous geochemical calculations. PHREEQC is based on an ion-association aqueous model and has capabilities for (1) speciation and saturation-index calculations; (2) batch-reaction and one-dimensional (1D) transport calculations involving reversible reactions, which include aqueous, mineral, gas, solid-solution, surface-complexation, and ion-exchange equilibria, and irreversible reactions, which include specified mole transfers of reactants, kinetically controlled reactions, mixing of solutions, and temperature changes; and (3) inverse modeling, which finds sets of mineral and gas mole transfers that account for differences in composition between waters, within specified compositional uncertainty limits. New features in PHREEQC version 2 relative to version 1 include capabilities to simulate dispersion (or diffusion) and stagnant zones in 1D-transport calculations, to model kinetic reactions with user-defined rate expressions, to model the formation or dissolution of ideal, multicomponent or nonideal, binary solid solutions, to model fixed-volume gas phases in addition to fixed-pressure gas phases, to allow the number of surface or exchange sites to vary with the dissolution or precipitation of minerals or kinetic reactants, to include isotope mole balances in inverse modeling calculations, to automatically use multiple sets of convergence parameters, to print user-defined quantities to the primary output file and (or) to a file suitable for importation into a spreadsheet, and to define solution compositions in a format more compatible with spreadsheet programs. [Summary provided by the USGS.]

Related URL

Link: GET SERVICE > GET SOFTWARE PACKAGE Description: Download the Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations. Link: VIEW RELATED INFORMATION Description: User's Guide to PHREEQC (Version 2)--A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations.

Service Citation

Originators: U.S. Geological Survey Title: A Computer Program for Speciation, Batch-Reaction, One-Dimensional Transport, and Inverse Geochemical Calculations Provider: U.S. Geological Survey URL: http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/index.html

Service Keywords

DATA ANALYSIS AND VISUALIZATION >STATISTICAL APPLICATIONS   [Definition]

Science Keywords

SOLID EARTH >GEOCHEMISTRY >BIOGEOCHEMICAL PROCESSES   [Definition]

SOLID EARTH >GEOCHEMISTRY >GEOCHEMICAL PROCESSES >ION EXCHANGE   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >ELEMENTS >MAJOR ELEMENTS   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >ELEMENTS >MINOR ELEMENTS   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >ELEMENTS >TRACE ELEMENTS   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >IGNEOUS ROCKS   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >METAMORPHIC ROCKS   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >MINERALS   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >SEDIMENTARY ROCKS   [Definition]

SOLID EARTH >ROCKS/MINERALS/CRYSTALS >SEDIMENTS   [Definition]

ISO Topic Category

GEOSCIENTIFIC INFORMATION

Keywords

Computer Software

Mathematical Calculations

Physical Analysis

Speciation-index Calculations

Saturation-index Calculations

chemical equilibrium

kinetic, transport

inverse-modeling calculations

Service Provider

Office of Surface Water, Water Resource Division, USGS, U.S. Department of the Interior Service Provider Personnel Name: WATER WEBSERVER TEAM - USGS Phone: 703-648-4000;1-800-426-9000 Email: h2oteam at usgs.gov Contact Address: USGS National Center Water Resources Division 12201 Sunrise Valley Drive City: Reston Province or State: VA Postal Code: 20192-0002 Country: USA

Distribution Media

Distribution_Media: Online Fees: No fees

Personnel

WATER RESOURCES U.S. GEOLOGICAL SURVEY Role: TECHNICAL CONTACT Email: h2osoft at usgs.gov Contact Address: U.S.G.S. Hydrologic Analysis Software Support Program 437 National Center City: Reston Province or State: VA Postal Code: 20192 Country: USA

TYLER B. STEVENS Role: SERF AUTHOR Phone: (301) 614-6898 Fax: 301-614-5268 Email: Tyler.B.Stevens at nasa.gov Contact Address: NASA Goddard Space Flight Center Global Change Master Directory City: Greenbelt Province or State: MD Postal Code: 20771 Country: USA

Creation and Review Dates

SERF Creation Date: 2006-01-03 SERF Last Revision Date: 2011-12-13