EQ3/6 V7.1; Geochemical Modeling of Aqueous Systems
- Lawrence Livermore National Lab., CA (United States)
EQ3/6 is a software package for geochemical modeling of aqueous systems. This description pertains to version 7.1. It differs from version 7.0 in that a number of bugs have been fixed, most of which pertain to portability. It also contains a newer set of supporting data files. 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 Pitzes`s equations. The temperature range of the thermodynamic data on the data files varies from 25 degrees C only to 0-300 degrees C. EQPT is a data file preprocessor. EQ3NR is a speciation solubility code that 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 is a reaction-path code. It models the consequences of reacting an aqueous solution with a specified set of reactants. It can also model fluid mixing and the effects of changes in temperature. This code operates in a pure reaction progress frame (e.g., makes equilibrium step calculations with no time variable) or in a time frame.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 138448
- Report Number(s):
- ESTSC-000324SUN0001
- Resource Relation:
- Other Information: DN: EQ3NR input files end in .3i, EQ6 input files end in .6i. This is a recommended convention, and it is required in order to run these codes using the RUNEQ36 script. The data file names have the form exemplified by data0.comR10. Here com is one of the five data file descriptors and R10 is a stage number(a configuration control identifier). This general form is required to run the RUNEQPT script. Text files in the package end in .txt. FORTRAN source files end in .fsc. The EQLIB library which is part of the package, supports the EQPT,EQ3NR and EQ6 codes.; PBD: 1 Sep 1992
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
COMPUTERS
INFORMATION SCIENCE
MANAGEMENT
LAW
MISCELLANEOUS
54 ENVIRONMENTAL SCIENCES
05 NUCLEAR FUELS
58 GEOSCIENCES
40 CHEMISTRY
E CODES
GEOCHEMISTRY
AQUEOUS SOLUTIONS
COMPUTER PROGRAM DOCUMENTATION
MATHEMATICAL MODELS
BRINES
CHEMICAL REACTIONS
GEOTHERMAL SYSTEMS
GROUND WATER
HYDROTHERMAL SYSTEMS
RADIOACTIVE WASTE DISPOSAL
REDOX POTENTIAL
ROCK-FLUID INTERACTIONS
SIMULATION
SOLUBILITY
THERMODYNAMICS
UNDERGROUND DISPOSAL
WASTE-ROCK INTERACTIONS
WATER CHEMISTRY
YUCCA MOUNTAIN
Yucca Mountain Project