eq3/6 pitzer database

[pberger]

Hello,

 

Does anyone have the updated EQ3/6 pitzer database, data0.ypf, converted to GWB format or unconverted for that matter? From the description in the "In-Drift Precipitates/Salts Model" paper, it looks a lot more comprehensive then the older ones. I am working in strong brines it would be interesting to play around with.

 

Peter Berger

[Helge]

To my best knowledge: No.

 

However, if you are interested in Pitzer databases formatted for GWB, look out for www.thereda.de

 

Regards,

 

Helge

[pberger]

That looks interesting. I would have to expand it slightly to cover iron species, but EQ3/6 leaves that out as well.

 

Peter

[Helge]

Pitzer parameters for iron may be obtained from

 

(x) Moog, H. C.; Hagemann, S.; Rumyantsev, A. (2004): Isopiestic Investigation of the Systems FeCl2 - (Na, K, Mg, Ca) - Cl - H2O at 298.15 K, Z. Physikal. Chemie 218, 1063-1087.

(x) Rumyantsev, A.;Hagemann, S.; Moog, H. C. (2004): Isopiestic Investigation of the Systems Fe2(SO4)3 - H2SO4 - H2O, FeCl3 - H2O, and Fe(III) - (Na, K, Mg, Ca)Cln – H2O at 298.15 K, Z. Physikal. Chemie 218, 1089-1127.

(x) Moog, H. C.; Hagemann, S. (2004): Thermodynamische Modellierung hochsalinarer Lösungen: Gewinnung von Daten für Fe(II), Fe(III) und S(-II) und Entwicklung eines Programms zur Modellierung des reaktiven Stofftransports im Nahfeld eines Endlagers, GRS-195, Abschlußbericht zu einem aus Mitteln des Bundesministeriums für Wirtschaft und Technologie (BMWA) geförderten Vorhaben, Fördernummer 02 E 9138 4, ISBN 3-931995-63-1, 224 Seiten.

 

The last one contains a comprehensive set for the whole system of oceanic salts, while the first two refer to chloride systems only. A publication in a peer-reviewed journal is in preparation. Implementation in THEREDA is envisaged.

 

Regards,

 

Helge

[thomasw]

Hello,

 

it looks like the suggestion to check out the Theredata website for Pitzer database files is not very useful. I checked this website and there is a lot of stuff like political statements, news, plans, reports from meetings, but actually NO DATA. All links that appear to point to actual data conclude with the statement that this is under construction. Maybe it is worth to check back again in five years or so, eventually they might upload some database files.

 

A more useful thing to do would be to contact Luigi Marini who mentions a modified version of the data0.YPF file in a recent publication:

Accornero, M., Marini, L. (2009) Empirical prediction of the Pitzers interaction parameters for cationic Al species with both SiO2(aq) and CO2(aq): Implications for geochemical modeling of very saline solutions. Appl. Geochem., 24, 747-759.

 

Best regards,

 

Thomas

[Brian Farrell]

This is an old post, but for anyone interested, several versions of EQ3/6 dataset data0.ypf are available in the EQ3/6 version 8.0a package that can be downloaded from https://github.com/LLNL/EQ3_6. With the GWB 2023 release, furthermore, any EQ3/6 dataset can be converted to GWB-format using the TEdit app. And conversely, GWB datasets using the b-dot and h-m-w models can be exported to EQ3/6 format. For more information, please see 9.3.2 Importing EQ3/6 datasets and 9.3.3 Exporting EQ3/6 datasets in the GWB Essentials Guide. Finally, the THEREDA database mentioned above has seen significant updates since the time of the original response.