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.
(Thermodynamic) database
Content :
The course will begin by the presentation of the phreeqcI and NotePad++ user interfaces. Then, we'll see the
SOLUTION_MASTER_SPECIES,
SOLUTION_SPECIES,
PHASES, and
LLNL_AQUEOUS_MODEL_PARAMETERS,
SIT,
PITZER, and
EXCHANGE_MASTER_SPECIES,
EXCHANGE_SPECIES, and
GAS_BINARY_PARAMETERS
keywords that concern the following items :
- Content and writing rules (structure, syntax and conventions)
- Concepts of primary (master) and secondary species
- Formation and dissolution reactions
- Equilibrium constants of reactions (K's) dependency to temperature and pressure
- Aqueous activity models (1) : 'Debye-Hückel’s models', for 'low' ionic strength solutions
- Volume of aqueous species : aqueous solution volume (and density) and volume change of reactions
- Gaseous activity (fugacity) & PVTx model : Peng Robinson Equation of State (PR EoS)
- Aqueous activity models (2) : ion-association ones (SIT & Pitzer), for 'high' ionic strength solutions
The core of the course will be the practice through running of simulation examples manipulating databases (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 |
|---|---|
| 1 | Minimal (water system) database |
| 2 | Adding carbonate species to a minimal database |
| 3 | Implementing the temperature dependency of the acetate (CH3COO-) protonation thermodynamic constant (K) |
| 4 | K of calcite dissolution reaction as function of temperature and pressure |
| 5 | Na+Cl- mean activity coefficient with 'Debye-Hückel's models' versus SIT and Pitzer models |