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LLNL thermochemical data base: Revised data and file format for the EQ3/6 package.

DE91017525

Publication Date	1991
Personal Author	Delany, J. M.; Lundeen, S. R.
Page Count	66
Abstract	A generic thermochemical data base has been developed at Lawrence Livermore National Laboratory and interfaced with the EQ3/6 geochemical modeling software package. It is accessible through the relational data base management system INGRES Version 5.2. The data base, MDAIN, is also accessed by an INGRES/Fortran application code, D0OUT. This code has been developed to incorporate high-temperature calculation and extrapolation procedures that were previously part of the MCRT preprocessor code, a component of the EQ3/6 software package. D0OUT generates that data file data0, which provides a summary of selected thermodynamic data for aqueous species, solids, and gases in a fixed format, and which is used as input to the geochemical speciation and reaction-path codes EQ3NR and EQ6. Another application code, DBAPP, allows the user to interactively update data and records all changes in an audit file. 24 refs., 4 figs.
Keywords	Geochemistry Thermochemical Processes Data Base Management E Codes FORTRAN Flowsheets Thermodynamic Properties Data bases EDB/400201 EDB/990300 EDB/990200
Source Agency	Technical Information Center Oak Ridge Tennessee
NTIS Subject Category	99F - Physical & Theoretical Chemistry
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	199201
Contract Number	W-7405-ENG-48

LLNL thermochemical data base: Revised data and file format for the EQ3/6 package.

LLNL thermochemical data base: Revised data and file format for the EQ3/6 package.
DE91017525

Publication Date	1991
Personal Author	Delany, J. M.; Lundeen, S. R.
Page Count	66
Abstract	A generic thermochemical data base has been developed at Lawrence Livermore National Laboratory and interfaced with the EQ3/6 geochemical modeling software package. It is accessible through the relational data base management system INGRES Version 5.2. The data base, MDAIN, is also accessed by an INGRES/Fortran application code, D0OUT. This code has been developed to incorporate high-temperature calculation and extrapolation procedures that were previously part of the MCRT preprocessor code, a component of the EQ3/6 software package. D0OUT generates that data file data0, which provides a summary of selected thermodynamic data for aqueous species, solids, and gases in a fixed format, and which is used as input to the geochemical speciation and reaction-path codes EQ3NR and EQ6. Another application code, DBAPP, allows the user to interactively update data and records all changes in an audit file. 24 refs., 4 figs.
Keywords	Geochemistry Thermochemical Processes Data Base Management E Codes FORTRAN Flowsheets Thermodynamic Properties Data bases EDB/400201 EDB/990300 EDB/990200
Source Agency	Technical Information Center Oak Ridge Tennessee
NTIS Subject Category	99F - Physical & Theoretical Chemistry
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	199201
Contract Number	W-7405-ENG-48