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USCD1097 MINEQL.

MINEQL, Chemical Equilibrium Composition of Aqueous Systems

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1. NAME OR DESIGNATION OF PROGRAM:  MINEQL.
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2. COMPUTERS
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Program name Package id Status Status date
MINEQL-EIR USCD1097/04 Tested 16-APR-1987
MINEQL-PC USCD1097/05 Tested 01-FEB-1994

Machines used:

Package ID Orig. computer Test computer
USCD1097/04 CDC 7600 DEC VAX 11/780
USCD1097/05 IBM PC PC-80486
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3. DESCRIPTION OF PROGRAM OR FUNCTION

MINEQL is a subroutine package  to calculate equilibrium composition of an aqueous system, accounting for mass transfer.
MINEQL-EIR contains an additional base on enthalpy and heat capacity data and has the option to do calculations at temperatures different from 25 degrees C.
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4. METHOD OF SOLUTION

In MINEQL, the Gibbs free-energy function is minimized and mass balance chemical reaction equations are solved simultaneously.
In MINEQL-EIR, the iteration scheme to solve the system of equations has been improved to make the probability of divergence very small.
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM

MINEQL does not take into account mass transfer of water molecules.
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6. TYPICAL RUNNING TIME:
USCD1097/04
The test case described in the original documentation has been executed by NEA-DB on a VAX-11/780 computer in 11 seconds of CPU time. This package contains additional six test cases, which  have also been executed interactively.

USCD1097/05
NEA-DB compiled the program and executed the test case  included in this package on a DELL 466/L 66 MHZ PC/80486. Execution  time was 1.2 seconds.
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7. UNUSUAL FEATURES OF THE PROGRAM:  In MINEQL, some treatment of ion exchange is included.
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8. RELATED AND AUXILIARY PROGRAMS:
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9. STATUS
Package ID Status date Status
USCD1097/04 16-APR-1987 Tested at NEADB
USCD1097/05 01-FEB-1994 Tested at NEADB
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10. REFERENCES:
USCD1097/04, included references:
- NEADB:
  MINEQL/EIR, Version 21-Nov-1986.
- M. Schweingruber:
  User's Guide for Extended MINEQL (EIR-Version) - Standard
  Subroutine / Data Library Package
  TM-45-82-38 (August 9, 1982).
- M. Schweingruber:
  Revision 1 of : User's Guide for Extended MINEQL (EIR-Version)
  Standard Subroutine / Data Library Package
  AN-45-84-39 (August 31, 1984).
USCD1097/05, included references:
- NEADB:
  MINEQL/EIR, Version 21-Nov-1986.
- M. Schweingruber:
  User's Guide for Extended MINEQL (EIR-Version) - Standard
  Subroutine / Data Library Package
  TM-45-82-38 (August 9, 1982).
- M. Schweingruber:
  Revision 1 of : User's Guide for Extended MINEQL (EIR-Version)
  Standard Subroutine / Data Library Package
  AN-45-84-39 (August 31, 1984).
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11. MACHINE REQUIREMENTS:
USCD1097/05
The program was tested at NEA-DB on a DELL 466/L 66 MHz PC/80486.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
USCD1097/04 FORTRAN-77
USCD1097/05 FORTRAN-77
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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED:
USCD1097/05
MS-DOS 6.0; compiler Lahey F77L-EM32 Version 5.11; linker 386LINK.
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS

In MINEQL-EIR, new output routines have been added for more convenient presentation of the results.
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15. NAME AND ESTABLISHMENT OF AUTHORS


MINEQL:
        John C. Westall, Joseph L. Zachary, Francois M.M. Morel
        Water Quality Laboratory
        Ralph M. Parsons Laboratory for Water Resources and
        Environmental Engineering
        Department of Civil Engineering
        Massachusetts Institute of Technology

MINEQL-EIR extensions:
        M. Schweingruber
        Eidgenoessisches Institut for Reaktorforschung
        Wuerenlingen, Switzerland
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16. MATERIAL AVAILABLE
USCD1097/04
File name File description Records
USCD1097_04.001 Information file 90
USCD1097_04.002 MINEQL-EIR subroutine collection (FORTRAN77) 1578
USCD1097_04.003 logK data library 1814
USCD1097_04.004 H and Cp data library 196
USCD1097_04.005 Components characteristics 55
USCD1097_04.006 Bibliography 172
USCD1097_04.007 Original test case main program (FORTRAN 77) 79
USCD1097_04.008 Original test case input data 28
USCD1097_04.009 Command procedure to run original test case 5
USCD1097_04.010 original test case printed output 173
USCD1097_04.011 Test case 1A main program 71
USCD1097_04.012 Test 1A input data 6
USCD1097_04.013 Test 1A printed output 42
USCD1097_04.014 Test 1B main program 76
USCD1097_04.015 Test 1B input data 6
USCD1097_04.016 Test 1B printed output 46
USCD1097_04.017 Test 1C main program 76
USCD1097_04.018 Test 1C input data 6
USCD1097_04.019 Test 1C printed output 48
USCD1097_04.020 Test 2A main program 79
USCD1097_04.021 Test 2A input data 10
USCD1097_04.022 Test 2A printed output 106
USCD1097_04.023 Test 2B main program 79
USCD1097_04.024 Test 2B input data 13
USCD1097_04.025 Test 2B printed output 108
USCD1097_04.026 Test 2C main program 74
USCD1097_04.027 Test 2C input data 13
USCD1097_04.028 Test 2C printed output 112
USCD1097_04.029 Test 2D main program 84
USCD1097_04.030 Test 2D input data 13
USCD1097_04.031 Test 2D printed output 112
USCD1097_04.032 Test 3 main program 83
USCD1097_04.033 Test 3 input data 15
USCD1097_04.034 Test 3 printed output 81
USCD1097_04.035 Test 4 main program 181
USCD1097_04.036 Test 4 input data 15
USCD1097_04.037 Test 4 printed output 4468
USCD1097_04.038 Test 4 punched output 102
USCD1097_04.039 Test 5A main program 97
USCD1097_04.040 Test 5A input data 9
USCD1097_04.041 Test 5A species output 36
USCD1097_04.042 Test 5B main program 355
USCD1097_04.043 Test 5B input data 67
USCD1097_04.044 Test 5B printed output 1303
USCD1097_04.045 Test 5B punched output 16
USCD1097_04.046 Test 6 main program 93
USCD1097_04.047 Test 6 input data 20
USCD1097_04.048 Test 6 printed output 296
USCD1097_04.049 Command procedure to run tests 1 - 6 6
USCD1097/05
File name File description Records
USCD1097_05.001 MINEQL-PC information file 167
USCD1097_05.002 MINEQL-PC Source code file 1766
USCD1097_05.003 MINEQL-PC Executable file 0
USCD1097_05.004 Input data file (test sample) 31
USCD1097_05.005 Output file (results from the test case run) 178
USCD1097_05.006 Library data of component characteristics 55
USCD1097_05.007 Library data of species' equilibrium const. 1831
USCD1097_05.008 Library data of thermodynamic information 203
USCD1097_05.009 DOS file-names 8
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17. CATEGORIES
  • R. Environmental and Earth Sciences

Keywords: aqueous solutions, chemical effluents, chemical reactions, geochemistry, ground water.