Barcelona, Spain • 17-18 August 2019
CHNOSZ is a free R package for thermodynamic calculations and diagrams in geochemistry and geobiochemistry. It combines thermodynamic methods applicable at least to 1000 °C and 5000 bar derived from SUPCRT with the powerful R computing environment to enable both interactive and scripted use, a high degree of reproducibility, and publication-quality graphics output.
Over the course of this two-day workshop, participants will calculate standard-state properties of species and reactions, set up chemical systems using basis species, automatically balance reactions, and use chemical affinity and equilibration methods to create chemical activity diagrams, including Eh-pH, logfO2-T, and ion activity ratio diagrams. Participants will become familiar with common tasks such as setting mineral redox buffers and exporting computational results, and more advanced usage including adding species to the database and comparing alternative datasets.
Those interested in sulfide minerals will benefit in particular from CHNOSZ's mosaic diagram functionality, which accounts for the changes in basis species across the diagram. We will review new features such as solubility calculations for carbonate minerals and gold and alternative water models that are applicable to higher temperature and pressure.
The morning sessions will illustrate the thermodynamic concepts through code demos, and in the afternoons participants will be guided through structured hands-on activities. There will also be time to work on calculations and scripts based on your research interests with assistance from the organizers.
By the completion of the workshop, the participants will be sufficiently familiarized with CHNOSZ to boost their research, teaching and reporting productivity. No prior R experience is required.