Data and Codes for - "Efficient Calculation of Crystal-Solution Coexistence Lines for Aqueous Electrolytes"

Baron, Philippe ; Panagiotopoulos, Athanassios
Issue date: 2025
Rights:
GNU General Public License (GPLv3) Creative Commons Attribution 4.0 International (CC BY)
Cite as:
Baron, Philippe & Panagiotopoulos, Athanassios. (2025). Data and Codes for - "Efficient Calculation of Crystal-Solution Coexistence Lines for Aqueous Electrolytes" [Data set]. Version 1. Princeton University. https://doi.org/10.34770/ycza-bv46
@electronic{baron_philippe_2025,
  author      = {Baron, Philippe and
                Panagiotopoulos, Athanassios},
  title       = {{Data and Codes for - "Efficient Calculat
                ion of Crystal-Solution Coexistence Line
                s for Aqueous Electrolytes"}},
  version     = 1,
  publisher   = {{Princeton University}},
  year        = 2025,
  url         = {https://doi.org/10.34770/ycza-bv46}
}
Description:

Includes computer codes and data for the paper ""Efficient Calculation of Crystal-Solution Coexistence Lines for Aqueous Electrolytes", including scripts to set up, run, and conduct aqueous salt, water, halite, and hydrohalite chemical potential calculations for the Madrid scaled charge models, and to implement the methods described in the background of the associated manuscript to compute the solid-solution phase diagram of NaCl.

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