PHREEQC training courses
PHREEQC, standing for PH REdox EQuilibrium in C language, is a geochemical and reactive transport modeling free and open-source software, which capabilities are listed here.
PhreeqcI(nteractive) is the version of PHREEQC that is interfaced with a GUI (developed by USGS, and downloadable from the dedicated USGS webpage or from this GitHub repo) while Tony Appelo develops a version that is interfaced with the NotePad++ text editor (downloadable from his webpage). Note that it is the NotePad++ version that is used during the courses ; however PhreeqcI is presented.
The courses are given in English or French, according to the attendance.
If you need a (customized) course to be given in your organization, contact me.
Equilibrium chemistry
Content :
The course will begin by the presentation of the phreeqcI and NotePad++ user interfaces. Then, through the use of the SOLUTION, REACTION, EQUILIBRIUM_PHASES, EXCHANGE, GAS_PHASE and MIX keywords, one will calculate the following items :
- Aqueous solutions speciation
- Acid-base (pH), redox (pe) and complexation
- Saturation Indices (SI's) relative to solids and gas fugacities/partial pressures
- Adding/removing a reactant to/from an aqueous solution
- Solid-aqueous solution reactions
- Solid dissolution-precipitation
- Ion exchange at solid surface
- Gas-aqueous solution reactions
- Fixing fugacity/partial pressure of gas components (open system, see e.g. here)
- Simulating an evolving (with reaction) multicomponent gas phase
- Gas-solid-aqueous solution reactions
- Concentration versus pH diagram (Bjerrum or Sillén or Hägg diagram, see here) creating
- Mixing of aqueous solutions
The rules for writing input files (scripts) will be presented as well as the different output options offered by PHREEQC (PRINT&USER_PRINT, SELECTED_OUTPUT&USER_PUNCH, and USER_GRAPH keywords). The core of the course will be the practice through running of simulation examples involving aqueous solutions, gases and solids/minerals (see below). When needed, the theory behind PHREEQC – i.e. the laws and physical-chemical concepts implemented in – will be presented. Finally, the software ‘ecosystem’ will be presented.
Practical simulation examples :
| Example # | Example name | Simulated process | Topic |
|---|---|---|---|
| 1 | Defining (simple) saline aqueous solutions | Aqueous solution speciation | Aqueous solutions |
| 2 | Defining (simple) acidic, alkaline and oxidizing aqueous solutions | Aqueous solution speciation and reactant adding | Hydrometallurgy (leaching) |
| 3 | Formation waters (x2) speciation | Aqueous solution speciation | Formation waters |
| 4 | ZrO2 (Zirconia) leaching by acidic solutions at different concentrations and temperatures | Solid-aqueous solution reaction and reactant adding | Hydrometallurgy (leaching) |
| 5 | Formation waters mixing and barite precipitation | Mixing of aqueous solutions and mineral precipitation | Scaling (in Oil&Gas) |
| 6 | H+/Li+ exchange at solid surface (theoretical example) | Ion exchange at solid surface | Hydrometallurgy (ion exchange) |
| 7 | Equilibrating water with O2(g) and CO2(g) from atmosphere | Gas-aqueous solution reaction | x |
| 8 | Equilibrating (saline) water with CO2(g) at 'high' pressure | Gas-aqueous solution reaction | Carbon Capture and Storage (CCS) |
| 9 | Hydrogenization of sulfate- and carbonate-rich water | Gas-aqueous solution reaction and reactant adding | Underground Hydrogen Storage (UHS) |
| 10 | Hydrogenization of water and minerals | Gas-solid-aqueous solution reaction | Underground Hydrogen Storage (UHS) |
| 11 | Albite carbonation | Gas-solid-aqueous solution reaction | Carbon Capture and Storage (CCS), Carbonation |
| 12 | Creating of carbonate and/or citrate Bjerrum diagram | Aqueous solution speciation | Bjerrum diagram |