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Description of \texttt{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 the celestite (strontium sulfate; brute formula: SrSO_4). A solution containing only dissolved Ba2+ and Cl^- diffuses into the system causing celestite dissolution. The resulting increased concentration of dissolved sulfate SO_42- induces precipitation of barite (barium sulfate; brute formula: BaSO_42-). The overall reaction can be written:
Ba2+ + SrSO_4 → BaSO_4 + Sr2+
Both celestite dissolution and barite precipitation are calculated using a general kinetics rate law based on transition state theory:
\frac{\mathrm{d}mm}{\mathrm{d}t} = -\mathrm{SA}_m k_{\mathrm{r},m} (1-\mathrm{SR}m)
where $\mathrm{d}m\,(\mathrm{mol/s})$ is the rate of a mineral phase $m$, $\mathrm{SA}\,\mathrm{(m^2)}$ is the reactive surface area, $k_{\mathrm{r}}\,\mathrm{(mol/m^2/s)}$ is the rate constant, and $\mathrm{SR}\, {(\text{--})}$ is the saturation ratio, i.e., the ratio of the ion activity product of the reacting species and the solubility constant.