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\author{MDL <delucia@gfz.de>}
\date{2024-12-11}
\title{A \texttt{barite}-based benchmark for FGCS interpolation paper}



\begin{document}

\maketitle

\section{Description}
\label{sec:org739879a}

\begin{itemize}
\item \texttt{barite\_fgcs\_2.R}: POET input script with circular
  "crystals" on a 200x200 nodes grid

\item \(\alpha\): isotropic 10\textsuperscript{-5}
  m\textsuperscript{2}/s outside of the crystals,
  10\textsuperscript{-7} inside
\item 200 iterations, dt = 1000 
\item \texttt{barite\_fgcs\_2.pqi}: PHREEQC input, 4 SOLUTIONS
  (basically the same as in \texttt{barite} benchmark):
  \begin{enumerate}
  \item Equilibrium with Celestite, no mineral \(Rightarrow\)
  \item Equilibrium with Celestite, KINETICS Celestite (1 mol) and
    Barite (0 mol)
  \item Injection of 0.1 BaCl2 from NW corner
  \item Injection of 0.2 BaCl2 from SE corner
\end{enumerate}

\item \texttt{db\_barite.dat}: PHREEQC database containing the kinetic
  expressions for barite and celestite, stripped down from
  \texttt{phreeqc.dat}
\end{itemize}

\begin{figure}[htbp]
  \centering
  \includegraphics[width=0.48\textwidth]{./fgcs_Celestite_init.pdf}
  \includegraphics[width=0.48\textwidth]{./fgcs_Barite_200.pdf}
  \caption{\textbf{Left:} Initial distribution of Celestite
    "crystals". \textbf{Right:} precipitated Barite}
\end{figure}

\section{Interpolation}
\label{sec:org2a09431}

Using the following parametrization:

\begin{lstlisting}
dht_species <- c("H"         = 7,
                 "O"         = 7,
                 "Ba"        = 7,
                 "Cl"        = 7,
                 "S(6)"      = 7,
                 "Sr"        = 7,
                 "Barite"    = 4,
                 "Celestite" = 4)

pht_species <- c("Ba"        = 4,
                 "Cl"        = 3,
                 "S(6)"      = 3,
                 "Sr"        = 3,
                 "Barite"    = 2,
                 "Celestite" = 2 )
\end{lstlisting}

Runtime goes from 1800 to 600 s (21 CPUs) but there are "suspect"
errors especially in O and H, where "suspect" means some values appear
to be multiplied by 2:
\begin{figure}[htbp]
  \centering
  \includegraphics[width=0.9\textwidth]{./fgcs_interp_1.pdf}
  \caption{Scatterplots reference vs interpolated after 1 coupling
    iteration}
\end{figure}
\end{document}

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