diff --git a/bench/barite/README.org b/bench/barite/README.org index caf4635e4..b732ad9b0 100644 --- a/bench/barite/README.org +++ b/bench/barite/README.org @@ -13,8 +13,17 @@ #+begin_src sh :language sh :frame single mpirun -np 4 ./poet barite.R barite_results +mpirun -np 4 ./poet --interp barite_interp_eval.R barite_results #+end_src +* List of Files + +- =barite.R=: POET input script for a 20x20 simulation grid +- =barite_interp_eval.R=: POET input script for a 400x200 simulation + grid +- =db_barite.dat=: PHREEQC database containing the kinetic expressions + for barite and celestite, stripped down from =phreeqc.dat= +- =barite.pqi=: PHREEQC input script defining the chemical system * Chemical system @@ -35,13 +44,34 @@ 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 +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. +For barite, the reaction rate is computed as sum of two mechanisms, +/acid/ and /neutral/: + rate_{barite} = S_{m} (acid + neutral) * (1 - SR_{barite}) -* List of Files +where + acid = 10^{-6.9} \exp(\frac {-30800 \cdot T'} R) * act(H^{+})^{0.22} +and + + neutral = 10^{-7.9} \exp( \frac {-30800 * T'} R) + +R is the gas constant (8.314462 J / K / mol) and T' (K^{-1}) accounts +for temperature dependence of the kinetic coefficients which are +experimentally determined at 25 °C or 298.15 K + + T' = (1 / K) - (1 / 298.15) + + +The kinetic rate law as implemented in the =db_barite.dat= file +accepts one parameter which represents reactive surface area in m^{2}. +For this benchmarks the surface areas are set to + +- S_{barite}: 50 m^{2} +- S_{celestite}: 10 m^{2}