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7344054 
Journal Article 
Extension of the PHREEQC database "pitzer.dat" for modeling hydrogeochemical processes in saline waters and brines 
Bozau, E 
2013 
Yes 
Grundwasser
ISSN: 1430-483X
EISSN: 1432-1165 
18 
2 
93-98 
WOS:000319886100002 
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. 
Brines and saline water; Hydrogeochemical modeling; PHREEQC; Pitzer parameter; Thermodynamic database