NEA-1147 WHATIF-AQ.

WHATIF-AQ, Geochem Speciation and Saturation of Aqueous Solution

NAME OR DESIGNATION OF PROGRAM, COMPUTER, DESCRIPTION OF PROGRAM OR FUNCTION, METHOD OF SOLUTION, RESTRICTIONS ON THE COMPLEXITY OF THE PROBLEM, TYPICAL RUNNING TIME, UNUSUAL FEATURES OF THE PROGRAM, RELATED AND AUXILIARY PROGRAMS, STATUS, REFERENCES, MACHINE REQUIREMENTS, LANGUAGE, OPERATING SYSTEM UNDER WHICH PROGRAM IS EXECUTED, OTHER PROGRAMMING OR OPERATING INFORMATION OR RESTRICTIONS, NAME AND ESTABLISHMENT OF AUTHORS, MATERIAL, CATEGORIES

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1. NAME OR DESIGNATION OF PROGRAM: WHATIF-AQ.

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2. COMPUTERS

To submit a request, click below on the link of the version you wish to order. Only liaison officers are authorised to submit online requests. Rules for requesters are available here.

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.