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some fixes
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@ -18,21 +18,21 @@ mpirun -np 4 ./poet barite.R barite_results
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* Chemical system
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The benchmark accounts for reaction kinetics for celestite dissolution
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and barite precipitation. The system is initially at equilibrium with
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celestite; following diffusion of $BaCl_2$ celestite dissolution
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occurs Dissolution of celestite and the successive release of
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$SO_4^{2-}$ into solution causes barite to precipitate:
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The benchmark depicts a porous system where pure water is initially at
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equilibrium with the *celestite* (strontium sulfate; brute formula:
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SrSO_4). A solution containing only dissolved Ba^{2+} and Cl^-
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diffuses into the system causing celestite dissolution. The resulting
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increased concentration of dissolved sulfate SO_4^{2-} induces
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precipitation of *barite* (barium sulfate; brute formula:
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BaSO_4^{2-}). The overall reaction can be written:
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#+begin_src tex
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$ \mathrm{Ba}^{2+}_{\mathrm{(aq)}} + \mathrm{SrSO}_{4, \mathrm{(s)}} \rightarrow \mathrm{BaSO}_{4,\mathrm{(s)}} + \mathrm{Sr}^{2+}_{\mathrm{(s)}} $
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#+end_src
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Ba^{2+} + SrSO_4 \rightarrow BaSO_4 + Sr^{2+}
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Reaction rates are calculated using a general kinetics rate law for
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both dissolution and precipitation based on transition state
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theory:
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Both celestite dissolution and barite precipitation are calculated
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using a general kinetics rate law based on transition state theory:
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$ \frac{\mathrm{d}m_{m}}{\mathrm{d}t} = -\mathrm{SA}_m k_{\mathrm{r},m} (1-\mathrm{SR}_{m})$
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\frac{\mathrm{d}m_{m}}{\mathrm{d}t} = -\mathrm{SA}_m k_{\mathrm{r},m}
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(1-\mathrm{SR}_{m})
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where $\mathrm{d}m\,(\mathrm{mol/s})$ is the rate of a mineral phase
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