Research data related to the article "Impact of mineral reactions and surface complexation on the transport of dissolved species in a subterranean estuary: Application of a comprehensive reactive transport modeling approach"

Research Data related to the article "Impact of mineral reactions and surface complexation on the transport of dissolved species in a subterranean estuary: Application of a comprehensive reactive transport modeling approach" by Seibert et al. (2024) published in Advances in Water Resources

Dear reader,

reasearch data are provided for the research article "Impact of mineral reactions and surface complexation on the transport of dissolved species in a subterranean estuary: Application of a comprehensive reactive transport modeling approach" by Seibert et al. (2024) published in Advances in Water Resources (https://doi.org/10.1016/j.advwatres.2024.104763). The authors hope that the research data allows for a better understanding of the modeling workflow. The research data covers the following files:

Python scripts to create the models

Model scripts using FloPy (Bakker et al., 2016) are stored as .py files in './model_data/flopy_scripts/', named 'model_variant_vXYZ.py', where 'XYZ' is a wildcard for the model number. 

--> Note that model numbers correspond to the different model variants as referred to in the article, see overview below.

The model scripts require postfix files, stored in './model_data/flopy_scripts/postfix/', a PHREEQC database file, stored in './model_data/flopy_scripts/template_database/', as well as spreadsheets that contain the initial concentrations as well as reaction rate parameters needed by PHT3D, stored as .xlsx files in './model_data/flopy_scripts/', to create the models.

Note that the .xlsx files are used by PHT3D-FSP in the model scripts to generate relevant PHT3D input files (compare https://doi.org/10.5281/zenodo.7559750 for more details).

SEAWAT/PHT3D input files

Original SEAWAT and PHT3D input files, which were created with the corresponding model scripts previously (see step before).

Input files are stored in './model_data/model_files/vXYZ/model_files/' for each model variant, where 'XYZ' is a wildcard for the model number.

SEAWAT/PHT3D executables can directly run the model files files. Thus, the files don't need to be re-created via the previous step.

Model outputs

Model output data is stored as NumPy arrays in './model_data/model_files/vXYZ/npy_arrays/', where 'XYZ' is a wildcard for the model number.

The script './model_data/flopy_scripts/template_output/pht3d_output_hpc_v006.py' was used to generate the output files.

2-D species concentration arrays are stored in the subfolder './model_data/model_files/vXYZ/npy_arrays/species/', where 'XYZ' is a wildcard for the model number.

Species min./max. concentration arrays are stored in the subfolder './model_data/model_files/vXYZ/npy_arrays/min_max/', where 'XYZ' is a wildcard for the model number.

2-D water budget arrays (CH & WEL boundaries) are stored in the subfolder './model_data/model_files/vXYZ/npy_arrays/budgets/', where 'XYZ' is a wildcard for the model number.

Model discretization information (ncol, nrow, nlay etc.) are stored in the subfolder './model_data/model_files/vXYZ/npy_arrays/discretization/', where 'XYZ' is a wildcard for the model number.

Figure files

Original figure files as well as the corresponding Python scripts to create the figures are stored in the subfolder'./figures'.

Numbering of the model variants is as follows:v401 --> VAR-conservativev402 --> VAR-OMv403 --> VAR-C/Iv404 --> VAR-C/I/Sv405 --> VAR-C/I/Pv406 --> VAR-C/I/P/Hv407 --> VAR-C/I/P/Vv408 --> VAR-C/I/P-Cov409 --> VAR-allv410 --> VAR-all (no C)

Literature:

Bakker, M., Post, V., Langevin, C.D., Hughes, J.D., White, J.T., Starn, J.J. and Fienen, M.N., 2016. Scripting MODFLOW model development using Python and FloPy. Groundwater, 54(5), pp.733-739. https://doi.org/10.1111/gwat.12413

Seibert, S.L., Massmann, G., Meyer, R., Post, V.E.A., Greskowiak, J., 2024. Impact of mineral reactions and surface complexation on the transport of dissolved species in a subterranean estuary: Application of a comprehensive reactive transport modeling approach. Advances in Water Resources. https://doi.org/10.1016/j.advwatres.2024.104763

Contact one of the authors if you have further questions: Stephan L. Seibert ([e-mail]), Janek Greskowiak ([e-mail]), Vincent E.A. Post ([e-mail]), Rena Meyer ([e-mail]) or Gudrun Massmann ([e-mail])