Data fitting & Pitzer parameters

[IliasBouchkira]

Dear all,

I'm wondering which data were fitted for the identification of the Pitzer parameters for (Mg, Al, Fe, Si)-based systems (in the Pitzer or even the Frezchem databases). Is there any papers, solubility handbooks...  where i can find these data?

Thank you so much in advance,

Ilias.

[dlparkhurst]

This is the original paper:

Pitzer, K.S., 1973, Thermodynamics of electrolytes--1. Theoretical basis and general equations: Journal of Physical Chemistry, v. 77, no. 2, p. 268-277.

Pitzer.dat is largely based on the following:

Harvie, C.E., Moller, N., and Weare, J.H. t 1984, The Prediction of Mineral
Solubilities in Natural Waters: The Na-K-Mg-Ca-H-Cl-S04-OH-HC03-
C03-C02-H20 System to High Ionic Strengths at 25 Degrees C: Geochimica
et Cosmochimica Acta, v.48, pp.723-751.

Additional references are in the PhrqPitz documentation:

https://pubs.er.usgs.gov/publication/wri884153


This is the header in ColdChem.dat. I'm sure the references will point to relevant literature.

# A low-temperature aqueous thermodynamic model for the Na-K-Ca-Mg-Cl-SO4 system incorporating new experimental heat capacities in Na2SO4, K2SO4, and MgSO4 solutions
# Jonathan D. Toner* and David C. Catling

These references are noted in Frezchem.dat.

#This database is based on the low-temperature Pitzer model
#in the Na-K-Ca-Mg-H-Cl-SO4-CO3-HCO3-OH-H2O system, valid from 25 deg C
#to -60 deg C.  The model was developed by Spencer et al (1990), Marion and Farren (1999), and Marion (2001):
#
#   Spencer, R. J., N. Møller, and J. H. Weare (1990)
#   The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-K-Ca-Mg-Cl-SO4-H2O system at temperatures below 25°C
#   Geochimica et Cosmochimica Acta, 54(3), 575-590.
#
#   Marion, G. M., and R. E. Farren (1999)
#   Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: A re-evaluation of the sulfate chemistry in the Spencer-Møller-Weare model
#   Geochimica et Cosmochimica Acta, 63(9), 1305-1318.
#
#   Marion, G. M. (2001)
#   Carbonate mineral solubility at low temperatures in the Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system
#   Geochimica et Cosmochimica Acta, 65(12), 1883-1896.
#
#For solid phases, molar volumes are taken from Marion et al. (2005):
#
#   Marion, G. M., J. S. Kargel, D. C. Catling, and S. D. Jakubowski (2005)
#   Effects of pressure on aqueous chemical equilibria at subzero temperatures with applications to Europa
#   Geochimica et Cosmochimica Acta, 69(2), 259-274.
#
#The original implementation of this model was in the fortran based FREZCHEM
#model, as described by Marion and Grant (1994) and Marion and Kargel (2008):
#
#   Marion, G. M., and S. A. Grant (1994)
#   FREZCHEM: A chemical-thermodynamic model for aqueous solutions at subzero temperatures
#   Cold Regions Research & Engineering Laboratory, U.S. Army Corps of Engineers, Hanover, NH.
#
#   Marion, G. M., and J. S. Kargel (2008)
#   Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits
#   Springer, Berlin/Heidelberg.
#
#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
#
#   Toner, J. D., and R. S. Sletten (2013)
#   The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport
#   Geochimica et Cosmochimica Acta, 110, 84-105.
#
#See Fig. 2.2 in Toner and Sletten (2013) for a comparison between
#PHREEQC and FREZCHEM for freezing seawater.  Please ci