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Viewing thermo datasets in TEdit

Viewing thermo datasets in TEdit. You can launch TEdit to view thermo datasets in several different ways. . From GWB apps, File → View → … thermo.tdat. From TEdit , File → Open → Thermo Data… → … thermo.tdat. From Windows explorer, d ouble-click the file. GWB’s default dataset.

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Viewing thermo datasets in TEdit

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  1. Viewing thermo datasets in TEdit

  2. You can launch TEdit to view thermo datasets in several different ways. From GWB apps, File → View → …\thermo.tdat From TEdit, File → Open → Thermo Data… → …\thermo.tdat From Windows explorer, double-click the file GWB’s default dataset.

  3. The Header section contains a description of the thermo dataset’s content and bibliographic information. The “B-dot” equation is used to calculate activity coefficients. # of elements, species, etc. in the dataset Literature sources for thermo data

  4. The Tables section contains eight principal temperatures at which activity coefficient parameters and log K’s are compiled. Data compiled from 0 to 300 °C Pressure is by default 1 atm up to 100 °C, then follows the steam saturation curve. Parameters for calculating activity coefficients.

  5. The Elements from which all species in the dataset are composed are defined here. Each entry includes a name, symbol, and molecular weight. Click to expand list. Click to view the entry.

  6. The Basis speciesfrom which all reactions are constructed are defined here. Each entry includes a name, charge, ion size parameter, and molecular weight. Basis species are composed of elements defined in the previous section. HCO3− is composed of 1 H, 1 C, and 3 O.

  7. The Redox couples are Basis species in a different oxidation state. Their entries additionally include a reaction involving the Basis species. Log K for the reaction at the principal temperatures Species defined earlier in the dataset Negative coefficient for species on the left side of the reaction

  8. Click on any section to enable filtering of species in the dataset. Filter on Elements or Basis and redox species Select C, then click Filter to show only species containing carbon…

  9. All other species to be considered are known as Aqueous species. Their entries include a reaction for dissociating to the Basis or redox species. Log K for the reaction at the principal temperatures The reaction should be written without change in oxidation state, if possible. …only species containing carbon are listed.

  10. The Free electron is included in datasets considering redox reactions. When O2(aq) is the redox pivot (like in thermo.tdat), the electron must be balanced in terms of O2(aq) or O2(g).

  11. The Minerals are formed from either the Basis or Redox species. Optional information for minerals Like with the Aqueous species and later sections, the reaction should be written without change in oxidation state, if possible.

  12. The Gases are formed from either the Basis or Redox species. CH4(g) is balanced in terms of the Redox species CH4(aq)

  13. The Oxide components are fictive entries used to describe bulk composition. They have no thermodynamic stability and hence there are no entries for log K values.

  14. For more details, see the “Thermo Datasets Appendix” in the GWB Reference Manual.

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