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Marco De Lucia 2023-08-26 13:10:17 +02:00
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@ -1,4 +1,4 @@
#+TITLE: Description of \texttt{barite} benchmark #+TITLE: Description of =barite= benchmark
#+AUTHOR: MDL <delucia@gfz-potsdam.de> #+AUTHOR: MDL <delucia@gfz-potsdam.de>
#+DATE: 2023-08-26 #+DATE: 2023-08-26
#+STARTUP: inlineimages #+STARTUP: inlineimages
@ -19,28 +19,27 @@ mpirun -np 4 ./poet barite.R barite_results
* Chemical system * Chemical system
The benchmark depicts a porous system where pure water is initially at The benchmark depicts a porous system where pure water is initially at
equilibrium with the *celestite* (strontium sulfate; brute formula: equilibrium with *celestite* (strontium sulfate; brute formula:
SrSO_4). A solution containing only dissolved Ba^{2+} and Cl^- SrSO_4).
diffuses into the system causing celestite dissolution. The resulting
increased concentration of dissolved sulfate SO_4^{2-} induces
precipitation of *barite* (barium sulfate; brute formula:
BaSO_4^{2-}). The overall reaction can be written:
Ba^{2+} + SrSO_4 \rightarrow BaSO_4 + Sr^{2+} A solution containing only dissolved Ba^{2+} and Cl^- diffuses into
the system causing celestite dissolution. The increased concentration
of dissolved sulfate SO_{4}^{2-} induces precipitation of *barite*
(barium sulfate; brute formula: BaSO_{4}^{2-}). The overall reaction
can be written:
Ba^{2+} + celestite \rightarrow barite + Sr^{2+}
Both celestite dissolution and barite precipitation are calculated Both celestite dissolution and barite precipitation are calculated
using a general kinetics rate law based on transition state theory: using a kinetics rate law based on transition state theory:
\frac{\mathrm{d}m_{m}}{\mathrm{d}t} = -\mathrm{SA}_m k_{\mathrm{r},m} rate = -S_{m} K (1-SR_{m})
(1-\mathrm{SR}_{m})
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.
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.
* List of Files * List of Files