EQ3/6 V7.2B. Geochemical Modeling Of Aqueous Systems

Technical Report · Fri Jul 30 00:00:00 EDT 1993

OSTI ID:115665

Wolery, T A ^[1]

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1. Lawrence Livermore National Lab., CA (United States)

EQ3/6 is a software package for geochemical modeling of aqueous systems. This description pertains to version 7.2b. It addresses aqueous speciation, thermodynamic equilibrium, disequilibrium, and chemical kinetics. The major components of the package are EQ3NR, a speciation-solubility code, and EQ6 a reaction path code. EQ3NR is useful for analyzing groundwater chemistry data, calculating solubility limits, and determining whether certain reactions are in states of equilibrium or disequilibrium. It also initializes EQ6 calculations. EQ6 models the consequences of reacting an aqueous solution with a specified set of reactants (e.g., minerals or waste forms). It can also model fluid mixing and the effects of changes in temperature. Each of 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 degrees C only to 0-300 degrees C.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE Office of Civilian Radioactive Waste Management, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 115665
• Report Number(s): ESTSC-000324IB38602
• 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 PC interface software. The data file names have the form exemplified by data0.com. Here com is one of the five data file descriptors. This general form is required to run the RUNEQPT script. The main code FORTRAN source files end in .fsc. The PC interface software source codes end in .for. The EPCLIB library supports the PC interface codes. This library is included in the distribution package.; PBD: 30 Jul 1993
• Country of Publication: United States
• Language: English

Related Subjects

99 MATHEMATICS
COMPUTERS
INFORMATION SCIENCE
MANAGEMENT
LAW
MISCELLANEOUS
05 NUCLEAR FUELS
54 ENVIRONMENTAL SCIENCES
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
THERMODYNAMICS
UNDERGROUND DISPOSAL
WASTE-ROCK INTERACTIONS
WATER CHEMISTRY