EICP Model Calibration

Abstract

EICP Model Calibration. Content: 1 excel spreadsheet with the experimental data 4 different model calibration sets in each .tar file: SorptionCoefficientsOnlyFitted.tar for the case where only the sorption coefficients of urease are fitted. SorptionCoefficientsAndConcentrationsFitted.tar for the case where the sorption coefficients of urease and additionally the injection concentrations are fitted. SorptionCoefficientsAndKureaseFitted.tar for the case where the sorption coefficients of urease and additionally the urease activity are fitted. SorptionCoefficientsAndPKAFitted.tar for the case where the sorption coefficients of urease and additionally the dissociation constant of ammonium are fitted. Each of the tar files contains the DUMUX model output (.pvd and .vtp files) from the final model run during model calibration with PEST using the experimental data of column #1, as well as the files necessary to run PEST (.ins, .pst, .tpl files as well as the script runDumux.sh starting the DUMUX model and extracting the model output to a PEST readable format), the input files for the actual DUMUX simulation (.input and .dat file), and the result of the model calibration with PEST (.rec file). In a subfolder col2 in each tar archive, the respective model validation output (pvd and vtp files) is given for the validation scenario, column #2, and the necessary input files for the actual DUMUX simulation (.input and .dat file). To reproduce the DUMUX model output, the code can be downloaded from the repository (https://git.iws.uni-stuttgart.de/dumux-pub/hommel2019a.git), the compiled executable copied to the extracted content of each tar file and run. This is also necessary to reproduce the PEST results by copying the DUMUX executable to the extracted content of each tar file and then starting PEST with the provided PEST control file (.pst) Of the two distinct column experiments, #1 was used for model calibration and #2 for model validation. The detailed differences between both experiments are explained in detail in the related publication. The experimental data were obtained at the Montana State University and consist of concentration measurements by colorimetric assays, whose methods are described in detail in the related publication.