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[OLD] PHREEQE to GWB database conversion

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From: Yoshida Yasushi

Subject: PHREEQE to GWB database conversion

I have questions for the GWB database. My colleague and I have coded the format conversion program of database from PHREEQE to GWB. Prototype of this conversion program has already been completed, however some GWB calculation using the database converted by this conversion program from PHREEQE to GWB show wrong outputs. We tested calculation of ACT2 and REACT. In the calculation of ACT2 reasonable output is derived by using this database. In the calculation of REACT for some cases error messages are shown and run will be stopped.

In REACT calculation, pH is set by following commands,



React>log a H+ = -10

then, using converted databse, following error are showed

React stop: def_basis: add_basis failed - Hit any key to quit React. In REACT calculation, speciation of Ca+2 and SO4-2 in the pH and Eh controlled by CO2(gas) and O2(gas) condition.

React> show system

Temperature is 25 C

Thermo dataset: D:TDBdevelopgwbjnc-tdb_h11a31dec_gwb.txt

Working directory: d:tdbdevelopgwb

Options: Debye-Huckel

Basis is:

H2O 1 kg solvent

CO2(G) (swapped for H+) fugacity = .000316227766

O2(g) (swapped for O2(aq)) fugacity = .2

HCO3- (swapped for CO3-2) activity = 1e-5

CA+2 activity = .001

SO4-2 activity = .001

(Charge balancing disabled.)

React> go

Solving for initial system.

Loaded: 24 aqueous species,

8 minerals,

15 gases,

0 surface species,

5 elements,

4 oxides.

React stop: update: lost species

-- Hit any key to quit React.

I would like to know the meaning of error message and which data is wrong in database. I would appreciate it if you could let me know the answer for my question.

From: Craig Bethke

Subject: Re: PHREEQE to GWB database conversion

I think you can resolve this problem by making sure the “H2O� is the first basis species in the database (see Appendix 3 of the User's Guide).

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