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). Despite the two versions are presented at the beginning of the courses, note that it is the NotePad++ version that is largely used during them.
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.
Chemical kinetics
Content :
The course will begin by the presentation of the phreeqcI and NotePad++ user interfaces. Then, items from the equilibrium chemistry course will be reminded. Then, we will simulate kinetics of homogeneous (in-water) and heterogeneous (water-solid) chemical reactions through the use of the RATES and KINETICS keywords :
- Kinetics of reactions involving aqueous species
- Abiotic reactions
- Biotic reactions i.e. catalyzed by microbes/bacteria (Monod equation)
- Kinetics of solid/mineral dissolution
The rules for writing input files (scripts) will be presented as well as the different output options offered by PHREEQC (see the equilibrium chemistry course). 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 | A to B conversion with 0th- to 2nd-order rates | Kinetics of reaction involving aqueous species | Reaction orders 0, 1, 2, and n |
| 2 | Solid/mineral dissolution with 0th order rate | Kinetics of solid dissolution | Reaction orders 0, 1, 2, and n |
| 3 | Dinitrogen tetroxide (N2O4) hydrolysis to nitric (HNO3) and nitrous (HNO3) acid | Kinetics of reaction involving aqueous species | CO2 capture using water |
| 4 | Temporal substrate biodegradation with a Monod-type rate equation | Kinetics of reaction involving aqueous species | Monod equation |
| 5 | Albite (NaAlSi3O8) carbonation | Kinetic dissolution of solid and thermodynamic solid precipitation | Carbon Capture and Storage (CCS) |