Description of barite benchmark
Quick start
mpirun -np 4 ./poet barite.R barite_resultsChemical system
The benchmark depicts a porous system where pure water is initially at equilibrium with celestite (strontium sulfate; brute formula: SrSO_4).
A solution containing only dissolved Ba2+ and Cl^- diffuses into the system causing celestite dissolution. The increased concentration of dissolved sulfate SO42- induces precipitation of barite (barium sulfate; brute formula: BaSO42-). The overall reaction can be written:
Ba2+ + celestite → barite + Sr2+
Both celestite dissolution and barite precipitation are calculated using a kinetics rate law based on transition state theory:
rate = -Sm K (1-SRm)
where the reaction rate has units mol/s, S_m (m^2) is the reactive surface area, K (mol/m^2/s) is the rate constant, and SR is the saturation ratio, i.e., the ratio of the ion activity product of the reacting species and the solubility constant.