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GIBBTEQ: A MINTEQA2 Thermodynamic Data Error Detection Program
Author(s) -
Onysko Steven J.,
McNearny Richard L.
Publication year - 1997
Publication title -
groundwater
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.84
H-Index - 94
eISSN - 1745-6584
pISSN - 0017-467X
DOI - 10.1111/j.1745-6584.1997.tb00161.x
Subject(s) - stoichiometry , enthalpy , computer science , base (topology) , equilibrium constant , code (set theory) , chemistry , database , thermodynamics , mathematics , physics , programming language , mathematical analysis , set (abstract data type)
The U.S. Environmental Protection Agency geochemical computer code MINTEQA2 contains over 1, 500 aqueous species entries with stoichiometric, thermodynamic, and gram formula weight data. GIBBTEQ is a LOTUS 123 program that scans MINTEQA2 data base entries and directly identifies errors in stoichiometry, species charge, and formula weight. GIBBTEQ indirectly facilitates identification of errors of equilibrium and enthalpy data in MINTEQA2 data base entries by printing those entries in readable format. Anomalies of equilibrium constant, standard free energy and enthalpy of mineral species, and redox potential (for electron‐containing reactions) are amenable to user detection in the program output. MINTEQA2 errors of various types are quantified from GIBBTEQ results. Program availability inquiries can be sent via e‐mail to gibbteq@mines.utah.edu .