EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0)
You are accessing a document from the Department of Energy's (DOE) OSTI.GOV.
This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service.
Visit OSTI to utilize additional information resources in energy science and technology.
Abstract
EQ3/6 is a software package for geochemical modeling of aqueous systems. This report describes version 7.0. The major components of the package include: EQ3NR, a speciation-solubility code; EQ6, a reaction path code which models water/rock interaction or fluid mixing in either a pure reaction progress mode or a time mode; EQPT, a data file preprocessor, EQLIB, a supporting software library; and five supporting thermodynamic data files. The software deals with the concepts of thermodynamic equilibrium, thermodynamic disequilibrium, and reaction kinetics. The five supporting data files contain both standard state and activity coefficient-related data. Three support the use of the Davies or B-dot equations for the activity coefficients; the other two support the use of Pitzer`s equations. The temperature range of the thermodynamic data on the data files varies from 25{degree}C only to 0--300{degree}C. EQPT takes a formatted data file (a data0 file) and writes an unformatted near-equivalent called a datal file, which is actually the form read by EQ3NR and EQ6. EQ3NR is useful for analyzing groundwater chemistry data, calculating solubility limits, and determining whether certain reactions are in states of partial equilibrium or disequilibrium. It is also required to initialize an EQ6 calculation. EQ6 models the consequences of reactingmore »
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab., CA (United States)
- Sponsoring Org.:
- USDOE, Washington, DC (United States)
- OSTI Identifier:
- 138894
- Report Number(s):
- UCRL-MA-110662-Pt.1
ON: DE93003359; TRN: 93:006363
- DOE Contract Number:
- W-7405-ENG-48
- Resource Type:
- Technical Report
- Resource Relation:
- Other Information: PBD: 14 Sep 1992
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 58 GEOSCIENCES; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; GEOCHEMISTRY; E CODES; AQUEOUS SOLUTIONS; MINERALS; ROCK-FLUID INTERACTIONS; CHEMICAL REACTIONS; FORTRAN; INSTALLATION; COMPUTER PROGRAM DOCUMENTATION; THERMODYNAMICS; CHEMICAL REACTION KINETICS; WATER CHEMISTRY; Yucca Mountain Project
Citation Formats
Wolery, T J. EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0). United States: N. p., 1992.
Web. doi:10.2172/138894.
Wolery, T J. EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0). United States. doi:10.2172/138894.
Wolery, T J. Mon .
"EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0)". United States. doi:10.2172/138894. https://www.osti.gov/servlets/purl/138894.
@article{osti_138894,
title = {EQ3/6, a software package for geochemical modeling of aqueous systems: Package overview and installation guide (Version 7.0)},
author = {Wolery, T J},
abstractNote = {EQ3/6 is a software package for geochemical modeling of aqueous systems. This report describes version 7.0. The major components of the package include: EQ3NR, a speciation-solubility code; EQ6, a reaction path code which models water/rock interaction or fluid mixing in either a pure reaction progress mode or a time mode; EQPT, a data file preprocessor, EQLIB, a supporting software library; and five supporting thermodynamic data files. The software deals with the concepts of thermodynamic equilibrium, thermodynamic disequilibrium, and reaction kinetics. The five supporting data files contain both standard state and activity coefficient-related data. Three support the use of the Davies or B-dot equations for the activity coefficients; the other two support the use of Pitzer`s equations. The temperature range of the thermodynamic data on the data files varies from 25{degree}C only to 0--300{degree}C. EQPT takes a formatted data file (a data0 file) and writes an unformatted near-equivalent called a datal file, which is actually the form read by EQ3NR and EQ6. EQ3NR is useful for analyzing groundwater chemistry data, calculating solubility limits, and determining whether certain reactions are in states of partial equilibrium or disequilibrium. It is also required to initialize an EQ6 calculation. EQ6 models the consequences of reacting an aqueous solution with a set of reactants which react irreversibly. It can also model fluid mixing and the consequences of changes in temperature. This code operates both in a pure reaction progress frame and in a time frame.},
doi = {10.2172/138894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {1992},
month = {9}
}