EQ3/6. Geochemical Modeling of Aqueous Systems
- Lawrence Livermore National Lab., CA (United States)
The EQ3/6 release 3230B software package is a set of computer programs and supporting data files, used in modeling aqueous geochemical systems. The two main programs are EQ3NR and EQ6. EQ3NR is a geochemical aqueous speciation-solubility program which models the thermodynamic state of an aqueous solution by calculating the distribution of aqueous species, such as simple ions, ion-pairs, and aqueous complexes. The EQ6 program, which must be initialized by an EQ3NR calculation, computes either reaction paths of reacting aqueous systems or heterogeneous equilibrium with fixed masses of chemical elements. Two auxiliary programs, MCRT and EQTL, are included in the package. MCRT is a database building program used to process thermodynamic input data files into a form suitable for the EQ3/6 thermodynamic database and to perform temperature extrapolation of 25 degree C data. The primary data file that supports EQ3/6 contains thermodynamic data corresponding to the temperatures 0, 25, 60, 100, 150, 200, 250, and 300 degrees C, a pressure of 1.013 bar (1 atmosphere) up to 100 degrees C, the steam/liquid water equilibrium pressure at higher temperatures, and other necessary supporting data. EQTL, a database preprocessor, reads this primary data file, checks each reaction for mass and charge balance, fits interpolating polynomials to all data on temperature grids,and reformats the data into suitable form in three secondary data files read directly by EQ3NR or EQ6.
- 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:
- 139111
- Report Number(s):
- ESTSC-000324CY00100; NESC-886
- Resource Relation:
- Other Information: DN: The program is written in FORTRAN 66, but FORTRAN 77 compatible. Central memory must be preset to zero when running EQ6.; PBD: 1 Jul 1984
- Country of Publication:
- United States
- Language:
- English
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