mirror of
https://git.gfz-potsdam.de/naaice/poet.git
synced 2025-12-16 12:54:50 +01:00
48 lines
1.3 KiB
Org Mode
48 lines
1.3 KiB
Org Mode
#+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
|
|
|
|
|