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Prozessmodellierung hochsalinarer Wässer mit einem erweiterten PHREEQC-Datensatz

Extension of the PHREEQC database “pitzer.dat” for modeling hydrogeochemical processes in saline waters and brines

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A Kommentar to this article was published on 17 May 2016

Zusammenfassung

Die Modellierung hydrogeochemischer Prozesse in hochsalinaren Wässern stellt immer noch eine Herausforderung dar. Eine wesentliche Voraussetzung für diese Modellierung ist die Anwendung eines geeigneten thermodynamischen Datensatzes. Ein solcher Datensatz wurde für das Programm PHREEQC durch die Erweiterung des mit dem Programm gelieferten Datensatzes „pitzer.dat“ erarbeitet. In den neu entwickelten Datensatz (benannt nach dem Projekt „gebo“) wurden folgende Elemente unter Berücksichtigung ihrer Oxidationsstufe als „solution master species“ eingefügt: Fe, Fe(+2), Fe(+3), S(−2), N, N(+5), N(+3), N(0), N(−3), C(−4), Si, Zn, Pb und Al. Entsprechend dieser eingefügten „solution master species“ wurden aquatische Komplexe, feste Phasen und Gase mit den entsprechenden Gleichgewichtskonstanten und deren Temperaturabhängigkeit sowie Pitzer-Parameter zur Berechnung der Aktivitätskoeffizienten in Lösungen hoher Ionenstärke in den Datensatz aufgenommen. Eine Prüfung des „gebo“-Datensatzes, die durch einen Vergleich von experimentell ermittelten Daten zur Löslichkeit verschiedener Mineral- und Gasphasen mit entsprechenden Modellierungsergebnissen erfolgte, zeigt, dass eine quantitative Abschätzung von hydrogeochemischen Reaktionsumsätzen möglich ist.

Abstract

The modeling of hydrogeochemical processes in saline waters and brines is quite a challenge. The main prerequisite for the modeling is a suitable thermodynamic database. Such a database was developed for the PHREEQC computer code by extension of the PHREEQC database “pitzer.dat”. The extended database presented here is named after the project “gebo” and includes additional solution master species of Fe, Fe(+2), Fe(+3), S(−2), N, N(+5), N(+3), N(0), N(−3), C(−4), Si, Zn, Pb, and Al. According to these solution master species, associated solution species, solid phases, and gases, as well as temperature dependences of the appropriate mass action law constants and Pitzer parameters for the calculation of activity coefficients in aqueous solutions of high ionic strength are implemented. In contrast to the conventional “pitzer.dat” database, the extended version allows calculating several additional hydrogeochemical equilibrium reactions that are crucial for the compositional development of brines and highly mineralized formation waters.

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Danksagung

Die vorgestellten Ergebnisse wurden im Rahmen des Projektes „Geothermie und Hochleistungsbohrtechnik“ (gebo) – gefördert durch das Niedersächsische Ministerium für Wissenschaft und Kultur sowie Baker Hughes Celle – erarbeitet. D. Parkhurst und B. Merkel wird für wertvolle Hinweise zur Nutzung des Programmes PHREEQC gedankt.

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  1. Hydrogeologie, TU Clausthal, Leibnizstraße 10, 38678, Clausthal-Zellerfeld, Deutschland

    E. Bozau

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  1. E. Bozau
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Ein Kommentar zu diesem Beitrag ist unter http://dx.doi.org/10.1007/s00767-016-0326-z zu finden.

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Bozau, E. Prozessmodellierung hochsalinarer Wässer mit einem erweiterten PHREEQC-Datensatz. Grundwasser 18, 93–98 (2013). https://doi.org/10.1007/s00767-013-0222-8

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