1. NAME AND TITLE
WHATIF-AQ: A Computer Program For Speciation Calculation.
Riso National Laboratory, Roskilde, Denmark, through NEA Data Bank, France.
3. CODING LANGUAGE AND COMPUTER
ALGOL; Burroughs 7800.
4. NATURE OF PROBLEM SOLVED
WHATIF-AQ is part of a family of programs for calculations of geochemistry in the near-field of
radioactive waste with temperature gradients.
5. METHOD OF SOLUTION
The program calculates speciation and saturation indices for an aqueous solution at temperatures
in the range 0-125 degrees Centigrade. The chemical equilibrium is determined by solving a set of
nonlinear equations consisting of the equilibrium constant and mass balance constraints. WHATIF-AQ
takes into account the following 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. The set of equations is solved using a generalized Newton-Rhapson
6. RESTRICTIONS OR LIMITATIONS
7. TYPICAL RUNNING TIME
The sample input was tested on the Burroughs 7800 and took about 10 CPU seconds.
8. COMPUTER HARDWARE REQUIREMENTS
WHATIF-AQ runs on the Burroughs 7800 computer.
9. COMPUTER SOFTWARE REQUIREMENTS
The code was written in ALGOL.
B. Skytte-Jensen, H. Jensen, O. J. Nielsen. "WHATIF-AQ: A Computer Programme for
Speciation Calculation," EUR 10119 EN; NEA 1147/01 (May 1987).
11. CONTENTS OF CODE PACKAGE
Included are the referenced document and one (360 K) DOS diskette.
12. DATE OF ABSTRACT
KEYWORDS: ENVIRONMENTAL DOSE; LIQUID PATHWAY; NUCLIDE TRANSPORT; RADIOACTIVITY RELEASE; WASTE MANAGEMENT