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Thermodynamic calculation of aqueous phase diagrams

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Abstract

Phase diagram sections of aqueous systems are calculated thermodynamically employing data from large evaluated databases. Axes and constants can be temperature, mass or molar ratios, and/or chemical potentials for systems of any number of components and with non-ideal solutions. Iso-Eh and iso-pH lines are calculated and plotted. The equilibrium amounts and compositions of all phases can be readily displayed at any point on a diagram. The diagrams, once calculated, can be re-plotted in Eh–pH coordinates.

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Acknowledgements

The authors wish to thank Dr. Moritz to Baben, GTT-Technologies, for valuable discussions.

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Authors and Affiliations

  1. Dép. de Génie Chimique, École Polytechnique, CRCT-Centre de Recherche en Calcul Thermochimique, Succ. Centre Ville, C.P. 6079, Montréal, QC, H3C 3A7, Canada

    Arthur D. Pelton & Christopher W. Bale

  2. GTT-Technologies, Kaiserstrasse 103, 52134, Herzogenrath, Germany

    Gunnar Eriksson & Klaus Hack

Authors
  1. Arthur D. Pelton
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  2. Gunnar Eriksson
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  3. Klaus Hack
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  4. Christopher W. Bale
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Correspondence to Arthur D. Pelton.

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Pelton, A.D., Eriksson, G., Hack, K. et al. Thermodynamic calculation of aqueous phase diagrams. Monatsh Chem 149, 395–409 (2018). https://doi.org/10.1007/s00706-017-2094-6

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  • DOI: https://doi.org/10.1007/s00706-017-2094-6

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