last modified: 23-NOV-1988 | catalog | categories | new | search |

NEA-1147 WHATIF-AQ.

WHATIF-AQ, Geochem Speciation and Saturation of Aqueous Solution

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1. NAME OR DESIGNATION OF PROGRAM:  WHATIF-AQ.
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2. COMPUTERS
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Program name Package id Status Status date
WHATIF-AQ NEA-1147/01 Tested 23-NOV-1988

Machines used:

Package ID Orig. computer Test computer
NEA-1147/01 BURROUGHS 7800 BURROUGHS 7800
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3. DESCRIPTION OF PROGRAM OR FUNCTION

WHATIF-AQ is part of a family of programs for calculations of geochemistry in the near-field of radioactive waste with temperature gradients. The program calculates speciation and saturation indices for an aqueous solution at temperatures in the range 0 - 125 degrees C. The chemical equilibrium is determined by solving a set of nonlinear equations consisting of the equilibrium constant and mass balance constraints.
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4. METHOD OF SOLUTION

The set of equations is solved using a generalized Newton-Raphson technique.
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5. RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM:
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6. TYPICAL RUNNING TIME:  Test examples have a typical CPU-time of 10 seconds.
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7. UNUSUAL FEATURES OF THE PROGRAM

WHATIFAQ finds the chemical equilibrium problem by solving equations consisting of equilibrium and mass constraints. It takes into account the following macro- components Si, Al, Ca, Mg, K, Na, Fe2+, Fe3+, Cl, SO4, and total HCO3 or carbon dioxide pressure. Construction of 37 different aqueous species and saturation state of 84 minerals are calculated.
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8. RELATED AND AUXILIARY PROGRAMS

WHATIF-AQ is an extention of the programme WHATIF written for a personal computer.
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9. STATUS
Package ID Status date Status
NEA-1147/01 23-NOV-1988 Screened
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10. REFERENCES:
NEA-1147/01, included references:
- B. Skytte-Jensen, H. Jensen and O.J. Nielsen:
  WHATIF-AQ: A Computer Programme for Speciation Calculations
  EUR 10119 EN  (1985)
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11. MACHINE REQUIREMENTS:  There are no special machine requirements.
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12. PROGRAMMING LANGUAGE(S) USED
Package ID Computer language
NEA-1147/01 ALGOL
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13. OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED

The procedure, INVERT, for invertion of matrices has been taken from the Risoe Computer Library - but included in full length in order to make the  adaption to other computers easier. WHATIF-AQ uses a finite automatic table generator system (FATGS) for interactive manipulation of input, which means that the file SYMBOL/TABLES must  be present when running the program.
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14. OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS:
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15. NAME AND ESTABLISHMENT OF AUTHORS

         Ole John Nielsen and Bror Skytte Jensen
         Chemistry Department
         Risoe National Laboratory
         DK-4000 Roskilde, DENMARK
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16. MATERIAL AVAILABLE
NEA-1147/01
File name File description Records
NEA1147_01.001 INFORMATION FILE 80
NEA1147_01.002 WHATIF-AQ ALGOL SOURCE 971
NEA1147_01.003 SPECIES DATA 49
NEA1147_01.004 AQDATA 37
NEA1147_01.005 MINDATA 258
NEA1147_01.006 SYMBOL/TABLES (FATGS) 162
NEA1147_01.007 TCFILES INPUT DATA FOR TESTCASES 278
NEA1147_01.008 TPFILES OUTPUT FROM TESTCASES 2666
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17. CATEGORIES
  • R. Environmental and Earth Sciences

Keywords: aqueous solutions, geochemistry, geologic strata, ground water, minerals, radioactive waste storage.