gems4/thermohub

ThermoHub represents a hub for storing various type of thermodynamic data and thermodynmaic datasets (databases), built using state of the art data storage and management tools.

  • Uses a flexible data format which allows storage of different type of data, each data record being independent of each other. The format allows changes to be added later, additional fields in the data that does not affect the already stored data.

  • Has the capabilities of a graph database, useful in maintaining internal consistency and data traceability. A graph layer can be independently added on top of the individual data types, representing different links between records (e.g. links to data source records).

ThermoHub graph database is managed with ThermoMatch

Storage of Structured Data**

  • Local or remote (cloud) storage

Access directly the most recent and updated data (in the cloud); user access

  • Data stored in a flexible structured format

Chemical systems can be represented using hierarchically structured data (JSON, YAML, XML) much easier than using plain tables Allows storage of diverse data with different structures In a JSON document, only fields with existing data are present New data fields can be added any time without affecting the existing data

Graph Database

  • On top of individual data types (e.g. substance, reaction, datasource) stored in the database, a property graph, which maintains links between different data objects (vertices), can be imposed later
  • All the data connected by links (edges) can be directly retrieved by traversals It is easy to follow links between the data objects ( e.g. in which reactions does this substance participate? which data source references are used for this data object? )
  • ThermoHub can store both GEM (Gibbs Energy Minimisation) subsances based and LMA (Law of Mass Action) reactions based thermodynamic data sets

Data Source

  • All the data can be connected through graph links of type “citing” to the appropriate bibliography references (“datasources”)
  • Whole data vertex, any property item, parameter, or coefficient in a list can be linked to a datasource
  • Error estimates can be entered for each property value, together with the error types. These can also be traced via links to datasources
  • Graph links can contain comments
  • Graph layout makes it easy to ask questions like:
    • From which data source(s) were certain data derived?
    • What other data were derived from a given data source?

DataSource records can be imported from BIB, RIS and other popular formats.

ThermoDataSets

Examples of known Thermodynamic databases:

  • PSI-Nagra1 – waste disposal
  • SUPCRT982 – aqueous geothermal (revised SUPCRT92)
  • THEREDA3 – modeling concentrated electrolyte solutions
  • CEMDATA184 – suitable for cement systems
  • HERACLES5 – modeling of U and fission products
  • DEW6 – model water-rock interactions down to 200 km below Earth’s surface
  • MINES7 – modeling magmatic-hydrothermal ore forming processes
  • AqTDB178 – modeling fluid rock interaction at hydrothermal conditions
  • HP029 – petrological database (revised 2002)

  1. https://www.psi.ch/les/database 

  2. Johnson, J.W., Oelkers, E.H. and Helgeson, H.C. (1992) SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000°C. Computers & Geosciences 18, 899-947.

    Shock, E.L., Sassani, D.C., Willis, M. and Sverjensky, D.A. (1997) Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochimica et Cosmochimica Acta 61, 907-950.

    Sverjensky, D., Shock, E. and Helgeson, H. (1997) Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb. Geochimica et Cosmochimica Acta 61, 1359-1412. 

  3. https://www.thereda.de/en/ 

  4. https://www.empa.ch/web/s308/thermodynamic-data

    Lothenbach, B., Kulik, D., Matschei, T., Balonis, M., Baquerizo, L., Dilnesa, B.Z., Miron, D.G., Myers, R. (2019) Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials Cement and Concrete Research, 115,472-506 

  5. https://www.psi.ch/heracles/about-heracles-acsept 

  6. http://www.dewcommunity.org/resources.html

    Sverjensky, D. A., Harrison, B., & Azzolini, D. (2014). Water in the deep Earth: The dielectric constant and the solubilities of quartz and corundum to 60kb and 1200 C. Geochimica et Cosmochimica Acta, 129, 125-145. 

  7. http://tdb.mines.edu/ 

  8. Miron, G.D., Wagner, T., Kulik, D.A. and Lothenbach, B. (2017) An internally consistent thermodynamic dataset for aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl to 800 °C and 5 kbar. American Journal of Science 317, 755-806. 

  9. Holland T.J.B. and Powell R., 1998, An internally consistent thermodynamic data set for phases of petrological interest: Journal of Metamorphic Geology, v. 16, p. 309-343.