USCD1097 MINEQL.

1. NAME OR DESIGNATION OF PROGRAM:  MINEQL.

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.

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.

5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM

MINEQL does not take into account mass transfer of water molecules.

6. TYPICAL RUNNING TIME:

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.

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.

7. UNUSUAL FEATURES OF THE PROGRAM:  In MINEQL, some treatment of ion exchange is included.

8. RELATED AND AUXILIARY PROGRAMS:

10. 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).
- 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).

11. MACHINE REQUIREMENTS:

The program was tested at NEA-DB on a DELL 466/L 66 MHz PC/80486.

13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED:

MS-DOS 6.0; compiler Lahey F77L-EM32 Version 5.11; linker 386LINK.

14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS

In MINEQL-EIR, new output routines have been added for more convenient presentation of the results.

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

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

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