Numerical tools and publications

Research projects carried out on salted solutions have made it possible to develop specific calculation codes based on the Pitzer equations and the HKF theory.

SCALE2000. This thermo-kinetic calculation software, developed at BRGM since the beginning of the 2000s, makes it possible to evaluate the physico-chemical properties of hydrothermal and oil brines but also to estimate the risks of precipitation of carbonate, siliceous and sulphated deposits from thermodynamic diagnostics. The SCALE2000 software is under licence. 

PhreeSCALE. This code, adapted from PHREEQC.v3 (developed by the USGS), allows to calculate on a consistent thermodynamic basis the excess properties of electrolytic solutions, including dilution enthalpy, heat capacity and density of the salted fluids. PhreeSCALE is free of charge and can be obtained by filling the "contact us" form.

These codes use thermodynamic databases that include specific interaction parameters between dissolved species. These databases have been developed at BRGM and make it possible to characterize complex systems over wide ranges of temperature and concentration. For minerals, consistency is ensured with Thermoddem.

Publications

Laurent André, Christomir Christov, Arnault Lassin, Mohamed Azaroual. A thermodynamic model for solution behavior and solid-liquid equilibrium in Na-K-Mg-Ca-Al(III)-Fe(III)-Cr(III)-Cl-H2O system from low to very high concentration at 25°C. Acta Scientifica Naturalis, 2019, 6 (1), pp.26-36. 〈10.2478/asn-2019-0004〉〈hal-02145943〉

Sylvain Guignot, Arnault Lassin, Christomir Christov, Adeline Lach, Laurent André, et al.. Modeling the Osmotic and Activity Coefficients of Lanthanide Nitrate Aqueous Solutions at 298.15 K from Low Molalities to Supersaturation. Journal of Chemical and Engineering Data, American Chemical Society, 2019, 64 (1), pp.345-359. 〈10.1021/acs.jced.8b00859〉〈insu-02044330〉

Laurent André, Christomir Christov, Arnault Lassin, Mohamed Azaroual. Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al(III)-Fe(III)-Cr(III)-Cl-H2O system at 25°C. Acta Scientifica Naturalis, 2018, 5 (1), pp.6 - 16. 〈10.2478/asn-2018-0002〉〈hal-01755690〉

Adeline Lach, Laurent André, Sylvain Guignot, Christomir Christov, Pierre Henocq, et al.. A Pitzer Parametrization To Predict Solution Properties and Salt Solubility in the H–Na–K–Ca–Mg–NO 3 –H 2 O System at 298.15 K. Journal of Chemical and Engineering Data, American Chemical Society, 2018, 63 (3), pp.787 - 800. 〈10.1021/acs.jced.7b00953〉〈insu-01784254〉

Arnault Lassin, Laurent André, Nicolas Devau, Adeline Lach, Thomas Beuvier, et al.. Dynamics of calcium carbonate formation: geochemical modeling of a two-step mechanism. Geochimica et Cosmochimica Acta, Elsevier, 2018, 240, pp.236-254. 〈10.1016/j.gca.2018.08.033〉〈insu-01864521〉

Arnault Lassin, Laurent André, Adeline Lach, Anne-Laure Thadée, Pierre Cézac, et al.. Solution properties and salt-solution equilibria in the H-Li-Na-K-Ca-Mg-Cl-H 2 O system at 25 °C: A new thermodynamic model based on Pitzer's equations. Calphad, Elsevier, 2018, 61, pp.126 - 139. 〈10.1016/j.calphad.2018.03.005〉〈insu-01783741〉

Adeline Lach, Karine Ballerat-Busserolles, Laurent André, Mickaël Simond, Arnault Lassin, et al.. Experimental Data and Modeling of Solution Density and Heat Capacity in the Na–K–Ca–Mg–Cl–H 2 O System up to 353.15 K and 5 mol·kg –1 Ionic Strength. Journal of Chemical and Engineering Data, American Chemical Society, 2017, 62 (10), pp.3561 - 3576. 〈10.1021/acs.jced.7b00553〉〈hal-01647937〉

Adeline Lach, Laurent André, Arnault Lassin. Darapskite solubility in basic solutions at 25 °C: A Pitzer model for the Na NO 3 SO 4 OH H 2 O system. Applied Geochemistry, Elsevier, 2017, 78, pp.311 - 320. 〈10.1016/j.apgeochem.2016.12.008〉〈hal-01818534〉

Adeline Lach, Faïza Boulahya, Laurent André, Arnault Lassin, Mohamed Azaroual, et al.. Thermal and volumetric properties of complex aqueous electrolyte solutions using the Pitzer formalism – The PhreeSCALE code. Computers and Geosciences, Elsevier, 2016, 92, pp.58-69. 〈10.1016/j.cageo.2016.03.016〉〈hal-01315439〉

Adeline Lach, Laurent André, Arnault Lassin, Mohamed Azaroual, Jean-Paul Serin, et al.. A new Pitzer parameterization for the binary NaOH-H2O and ternary NaOH-NaCl-H2O and NaOH-LiOH-H2O systems up to NaOH solid salt saturation, from 273.15 to 523.15 K and at saturated vapour pressure. Journal of Solution Chemistry, Springer Verlag (Germany), 2015, 44 (7), 〈10.​1007/​s10953-015-0357-6〉〈hal-01315435〉

Arnault Lassin, Christomir Christov, Laurent André, Mohamed Azaroual. A thermodynamic model of aqueous electrolyte solution behavior and solid-liquid equilibrium in the Li-H-Na-K-Cl-OH-H2O system to very high concentrations (40 molal) and from 0 to 250  C. American journal of science, American Journal of Science, 2015, 815 (8), pp.204-256. 〈10.2475/03.2015.02〉〈hal-01331967〉

 

Dernière mise à jour le 03.10.2019