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Title: Version 4. 00 of the MINTEQ geochemical code

Abstract

The MINTEQ code is a thermodynamic model that can be used to calculate solution equilibria for geochemical applications. Included in the MINTEQ code are formulations for ionic speciation, ion exchange, adsorption, solubility, redox, gas-phase equilibria, and the dissolution of finite amounts of specified solids. Since the initial development of the MINTEQ geochemical code, a number of undocumented versions of the source code and data files have come into use at the Pacific Northwest Laboratory (PNL). This report documents these changes, describes source code modifications made for the Aquifer Thermal Energy Storage (ATES) program, and provides comprehensive listings of the data files. A version number of 4.00 has been assigned to the MINTEQ source code and the individual data files described in this report.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest Lab., Richland, WA (United States)
Sponsoring Org.:
USDOE; USDOE, Washington, DC (United States)
OSTI Identifier:
7073252
Report Number(s):
PNL-8190
ON: DE93000968
DOE Contract Number:
AC06-76RL01830
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 58 GEOSCIENCES; 54 ENVIRONMENTAL SCIENCES; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; 36 MATERIALS SCIENCE; GEOCHEMISTRY; M CODES; SOLUBILITY; ADSORPTION; ION EXCHANGE; SOLUTIONS; THERMODYNAMIC PROPERTIES; CHEMISTRY; COMPUTER CODES; DISPERSIONS; MIXTURES; PHYSICAL PROPERTIES; SORPTION; 250600* - Energy Storage- Thermal; 580000 - Geosciences; 540220 - Environment, Terrestrial- Chemicals Monitoring & Transport- (1990-); 990200 - Mathematics & Computers; 360606 - Other Materials- Physical Properties- (1992-)

Citation Formats

Eary, L.E., and Jenne, E.A. Version 4. 00 of the MINTEQ geochemical code. United States: N. p., 1992. Web. doi:10.2172/7073252.
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Eary, L.E., & Jenne, E.A. Version 4. 00 of the MINTEQ geochemical code. United States. doi:10.2172/7073252.
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Eary, L.E., and Jenne, E.A. Tue . "Version 4. 00 of the MINTEQ geochemical code". United States. doi:10.2172/7073252. https://www.osti.gov/servlets/purl/7073252.
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@article{osti_7073252,
title = {Version 4. 00 of the MINTEQ geochemical code},
author = {Eary, L.E. and Jenne, E.A.},
abstractNote = {The MINTEQ code is a thermodynamic model that can be used to calculate solution equilibria for geochemical applications. Included in the MINTEQ code are formulations for ionic speciation, ion exchange, adsorption, solubility, redox, gas-phase equilibria, and the dissolution of finite amounts of specified solids. Since the initial development of the MINTEQ geochemical code, a number of undocumented versions of the source code and data files have come into use at the Pacific Northwest Laboratory (PNL). This report documents these changes, describes source code modifications made for the Aquifer Thermal Energy Storage (ATES) program, and provides comprehensive listings of the data files. A version number of 4.00 has been assigned to the MINTEQ source code and the individual data files described in this report.},
doi = {10.2172/7073252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Sep 01 00:00:00 EDT 1992},
month = {Tue Sep 01 00:00:00 EDT 1992}
}
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Technical Report:
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DOI:  10.2172/7073252
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  • ;
    The MINTEQ code is a thermodynamic model that can be used to calculate solution equilibria for geochemical applications. Included in the MINTEQ code are formulations for ionic speciation, ion exchange, adsorption, solubility, redox, gas-phase equilibria, and the dissolution of finite amounts of specified solids. Since the initial development of the MINTEQ geochemical code, a number of undocumented versions of the source code and data files have come into use at the Pacific Northwest Laboratory (PNL). This report documents these changes, describes source code modifications made for the Aquifer Thermal Energy Storage (ATES) program, and provides comprehensive listings of the datamore » files. A version number of 4.00 has been assigned to the MINTEQ source code and the individual data files described in this report.« less

  • ; ; ; ...
    The MINTEQ geochemical computer code, developed at the Pacific Northwest Laboratory (PNL), integrates many of the capabilities of its two immediate predecessors, MINEQL and WATEQ3. The MINTEQ code will be used in the Special Waste Form Lysimeters-Arid program to perform the calculations necessary to simulate (model) the contact of low-level waste solutions with heterogeneous sediments of the interaction of ground water with solidified low-level wastes. The code can calculate ion speciation/solubilitya, adsorption, oxidation-reduction, gas phase equilibria, and precipitation/dissolution of solid phases. Under the Special Waste Form Lysimeters-Arid program, the composition of effluents (leachates) from column and batch experiments, using laboratory-scalemore » waste forms, will be used to develop a geochemical model of the interaction of ground water with commercial, solidified low-level wastes. The wastes being evaluated include power-reactor waste streams that have been solidified in cement, vinyl ester-styrene, and bitumen. The thermodynamic database for the code was upgraded preparatory to performing the geochemical modeling. Thermodynamic data for solid phases and aqueous species containing Sb, Ce, Cs, or Co were added to the MINTEQ database. The need to add these data was identified from the characterization of the waste streams. The geochemical model developed from the laboratory data will then be applied to predict the release from a field-lysimeter facility that contains full-scale waste samples. The contaminant concentrations migrating from the waste forms predicted using MINTEQ will be compared to the long-term lysimeter data. This comparison will constitute a partial field validation of the geochemical model.« less

  • Thermodynamic data for aqueous species and solids that contain cyanide and antimony were tabulated from several commonly accepted, published sources of thermodynamic data and recent journal article. The review does not include gases or organic complexes of either antimony or cyanide, nor does the review include the sulfur compounds of cyanide. The basic thermodynamic data, ..delta..G/sub f,298//sup o/, ..delta..H/sub f,298//sup o/, and S/sub f//sup o/ values, were chosen to represent each solid phase and aqueous species for which data were available in the appropriate standard state. From these data the equilibrium constants (log K/sub r,298//sup o/) and enthalpies of reactionmore » (..delta..H/sub r,298//sup o/) at 298 K (25/degree/C) were calculated for reactions involving the formation of these aqueous species and solids from the basic components. 34 refs., 14 tabs.« less

  • Coefficients and equations for calculating mineral hydrolysis constants, solubility products and formation constants for 60 minerals and 57 aqueous species in the 13 component thermodynamic system K/sub 2/O-Na/sub 2/O-CaO-MgO-FeO-Al/sub 2/O/sub 3/-SiO/sub 2/-CO/sub 2/-H/sub 2/O-HF-HCl-H/sub 2/S-H/sub 2/SO/sub 4/ are presented in a format suitable for inclusion in the MINTEQ computer code. The temperature functions presented for minerals are based on the MINTEQ data base at 25/degree/C and the integration of analytical heat capacity power functions. This approach ensures that the temperature functions join smoothly with the low-temperature data base. A new subroutine, DEBYE, was added to MINTEQ that is used tomore » calculate the theoretical Debye-Hueckel parameters A and B as a function of temperature. In addition, this subroutine also calculates a universal value of the extended Debye-Hueckel parameter, b/sub i/, as a function of temperature. The coefficients and equations provide the capability to use MINTEQ to more accurately calculate water/rock equilibrium for temperatures of up to 250/degree/C, and in dilute, low-sulfate, near neutral groundwaters to 300/degree/C. 52 refs., 1 fig., 6 tabs.« less

  • ; ;
    The old version of the Waste Package Performance Assessment (WAPPA) code has been modified into a new code version, 2.00 WAPPA-B. The input files and the results for two benchmarks at repository conditions are fully documented in the appendixes of the EA reference report. The 2.00 WAPPA-B version of the code is suitable for computation of barrier failure due to uniform corrosion; however, an improved sub-version, 2.01 WAPPA-B, is recommended for general use due to minor errors found in 2.00 WAPPA-B during its verification procedures. The input files and input echoes have been modified to include behavior of both radionuclidesmore » and elements, but the 2.00 WAPPA-B version of the WAPPA code is not recommended for computation of radionuclide releases. The 2.00 WAPPA-B version computes only mass balances and the initial presence of radionuclides that can be released. Future code development in the 3.00 WAPPA-C version will include radionuclide release computations. 19 refs., 10 figs., 1 tab.« less