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Title: EQ3/6: status and applications

Abstract

EQ3/6 is a set of related computer codes and data files for use in geochemical modeling of aqueous systems. The EQ3/6 package centers around two large computer codes, EQ3NR and EQ6, which are supported by a common thermodynamic data base. EQ3NR is a speciation-solubility code, whose function is to compute a model of the state of an aqueous solution. This code is very flexible in terms of the input that it will accept. EQ6 is a reaction-path code, which calculates models of changes in aqueous systems as they proceed toward a state of overall chemical equilibrium. EQ3/6 prior to FY83 had no capability for modeling brines, because the approximations for calculating the thermodynamic activity of water and the activity coefficients of the solute species were restricted to low ionic strengths ({le} 1.0 molal). An option has been added to use Pitzer`s equations for such calculations. At present, EQ3/6 contains two alternate Pitzer coefficient data bases. Several improvements have been made to the EQ6 code. Prior to FY83, the code could run models of mineral dissolution kinetics, but could not calculate models of precipitation kinetics. This problem has been overcome by additional code development. The speed of non-kinetic EQ6 calculations hasmore » recently been enhanced by the creation of two new calculational modes, economy mode and super economy mode. A calculational mode to simulate systems open to large gas reservoirs has also been developed. 34 references.« less

Authors:
; ; ; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab., CA (United States)
OSTI Identifier:
59989
Report Number(s):
UCRL-91884; CONF-8410234-1
ON: DE85006902
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Conference
Resource Relation:
Conference: Application of geochemical models to high-level nuclear waste repository assessment, Oak Ridge, TN (United States), 2-5 Oct 1984; Other Information: PBD: Dec 1984
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; 05 NUCLEAR FUELS; GEOCHEMISTRY; COMPUTER CODES; E CODES; AQUEOUS SOLUTIONS; COMPUTERIZED SIMULATION; THERMODYNAMICS; CHEMICAL STATE; EQUILIBRIUM; Yucca Mountain Project

Citation Formats

Wolery, T J, Isherwood, D J, Jackson, K J, Delany, J M, and Puigdomenech, I. EQ3/6: status and applications. United States: N. p., 1984. Web.
Wolery, T J, Isherwood, D J, Jackson, K J, Delany, J M, & Puigdomenech, I. EQ3/6: status and applications. United States.
Wolery, T J, Isherwood, D J, Jackson, K J, Delany, J M, and Puigdomenech, I. Sat . "EQ3/6: status and applications". United States. https://www.osti.gov/servlets/purl/59989.
@article{osti_59989,
title = {EQ3/6: status and applications},
author = {Wolery, T J and Isherwood, D J and Jackson, K J and Delany, J M and Puigdomenech, I},
abstractNote = {EQ3/6 is a set of related computer codes and data files for use in geochemical modeling of aqueous systems. The EQ3/6 package centers around two large computer codes, EQ3NR and EQ6, which are supported by a common thermodynamic data base. EQ3NR is a speciation-solubility code, whose function is to compute a model of the state of an aqueous solution. This code is very flexible in terms of the input that it will accept. EQ6 is a reaction-path code, which calculates models of changes in aqueous systems as they proceed toward a state of overall chemical equilibrium. EQ3/6 prior to FY83 had no capability for modeling brines, because the approximations for calculating the thermodynamic activity of water and the activity coefficients of the solute species were restricted to low ionic strengths ({le} 1.0 molal). An option has been added to use Pitzer`s equations for such calculations. At present, EQ3/6 contains two alternate Pitzer coefficient data bases. Several improvements have been made to the EQ6 code. Prior to FY83, the code could run models of mineral dissolution kinetics, but could not calculate models of precipitation kinetics. This problem has been overcome by additional code development. The speed of non-kinetic EQ6 calculations has recently been enhanced by the creation of two new calculational modes, economy mode and super economy mode. A calculational mode to simulate systems open to large gas reservoirs has also been developed. 34 references.},
doi = {},
url = {https://www.osti.gov/biblio/59989}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1984},
month = {12}
}

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