#+TITLE: Description of =barite= benchmark
#+AUTHOR: MDL <delucia@gfz-potsdam.de>
#+DATE: 2023-08-26
#+STARTUP: inlineimages
#+LATEX_CLASS_OPTIONS: [a4paper,9pt]
#+LATEX_HEADER: \usepackage{fullpage}
#+LATEX_HEADER: \usepackage{amsmath, systeme}
#+LATEX_HEADER: \usepackage{graphicx}
#+LATEX_HEADER: \usepackage{charter}
#+OPTIONS: toc:nil

* Quick start

#+begin_src sh :language sh :frame single
mpirun -np 4 ./poet barite.R barite_results
#+end_src


* Chemical 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 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
using a kinetics rate law based on transition state theory:

rate = -S_{m} K (1-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.



* List of Files