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  • Is the Alkalinity relative to the database selected?
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Author Topic: Is the Alkalinity relative to the database selected?  (Read 2710 times)

rb

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Is the Alkalinity relative to the database selected?
« on: 12/01/18 22:24 »
In phreeqc.dat Ferric ion  Fe+3 has an Alkalinity of +1
but in
Sit.dat   Fe+3 it has an Alkalinity of 0
In solutions with Fe+3 is the alkalinity relative to the database?
I have a mass balance spreadsheet in excel and vba which uses the phreeqc com module for pH and SI calculations.
I can quickly calculate the pH based on the alkalinity, DIC and all the ions using different databases for each stream if required.
however when i calculate a stream with the phreeqc.dat  and then use the sit.dat on the same stream do i need to adjust the alkalinity used for the sit.dat since the definition of alkalinity of the ferric ion is different.
 
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dlparkhurst

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Re: Is the Alkalinity relative to the database selected?
« Reply #1 on: 13/01/18 01:00 »
Alkalinity is more complicated than one would think. For simplicity, a reference state has been picked for each valence state of each redox element. Generally, in phreeqc.dat, wateq4f.dat, and Amm.dat, the reference state is chosen by the predominant species of the database at pH 4.5.

For Fe(3), the predominant species is Fe(OH)2+. Consequently, the Fe(3) master species is assigned an alkalinity of -2.0.

I think we probably chose the alkalinity reference state for most databases (llnl.dat and minteq.dat databases), but sit.dat was downloaded directly from www.thermochimie-tdb.com, and we did not make any changes to the reference alkalinities.
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