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7 results for “Reactive transport modeling”
Dataset for "Experimental and Modeling Insights into Mixing-Limited Reactive Transport in Heterogeneous Porous Media: Role of Stagnant Zones"
<p>This dataset contains the observed and simulated BTC of bimolecular transport experiment that was involved in "Yin et al., Experimental and Modeling Insights into Mixing-Limited Reactive Transport in Heterogeneous Porous Media: Role of Stagnant Zones".</p>
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"
<div><strong>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 <em>Advances in Water Resources</em></strong></div> <div> </div> <div>Dear reader,</div> <div> </div> <div>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 <em>Advances in Water Resources</em> (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:</div> <div> <ul> <li>Python scripts to create the models <ul> <li>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. </li> <li>--> Note that model numbers correspond to the different model variants as referred to in the article, see overview below.</li> <li>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.</li> <li>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).</li> </ul> </li> <li>SEAWAT/PHT3D input files <ul> <li>Original SEAWAT and PHT3D input files, which were created with the corresponding model scripts previously (see step before).</li> <li>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.</li> <li>SEAWAT/PHT3D executables can directly run the model files files. Thus, the files don't need to be re-created via the previous step.</li> </ul> </li> <li>Model outputs <ul> <li>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.</li> <li>The script './model_data/flopy_scripts/template_output/pht3d_output_hpc_v006.py' was used to generate the output files.</li> <li>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.</li> <li>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.</li> <li>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.</li> <li>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.</li> </ul> </li> <li>Figure files <ul> <li>Original figure files as well as the corresponding Python scripts to create the figures are stored in the subfolder'./figures'.</li> </ul> </li> </ul> <p>Numbering of the model variants is as follows:<br><br>v401 --> VAR-conservative<br>v402 --> VAR-OM<br>v403 --> VAR-C/I<br>v404 --> VAR-C/I/S<br>v405 --> VAR-C/I/P<br>v406 --> VAR-C/I/P/H<br>v407 --> VAR-C/I/P/V<br>v408 --> VAR-C/I/P-Co<br>v409 --> VAR-all<br>v410 --> VAR-all (no C)</p> </div> <div> </div> <div>Literature:</div> <div> </div> <div>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</div> <div> </div> <div>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</div> <div> </div> <div><strong>Contact one of the authors if you have further questions</strong>: Stephan L. Seibert (stephan.seibert@uol.de), Janek Greskowiak (janek.greskowiak@uol.de), Vincent E.A. Post (vincent@edinsi.nl), Rena Meyer (rena.meyer@uol.de) or Gudrun Massmann (gudrun.massmann@uol.de)</div>
Supplemental data of publication "Reactive Transport Model of Kinetically Controlled Celestite to Barite Replacement".
<p>Supplemental data of publication "Reactive Transport Model of Kinetically Controlled Celestite to Barite Replacement".</p> <p>Authors: Morgan Tranter, Maria Wetzel, Marco De Lucia, Michael Kühn</p> <p>Contact: mtranter@gfz-potsdam.de</p> <p>Submitted to Advances in Geosciences (31.06.2021).<br> Special Issue: European Geosciences Union General Assembly 2021, EGU Division Energy, Resources & Environment (ERE)</p> <p>EGU21 Abstract:<br> https://doi.org/10.5194/egusphere-egu21-9832</p> <p>Licensed under [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/)</p>
An Improved Tandem Neural Network Architecture for Inverse Modeling of Multicomponent Reactive Transport in Porous Media
<p>This data includes the training and testing dataset for DNN design and the observation data of synthetic example for validation. </p> <p>The code of TNNA-AUS inversion method.</p>
Micro-macro model of multicomponent reactive transport in a multimineral system
<p>This SEM image is from this article "Quantification of mineral accessible surface area and flow-dependent fluid-mineral reactivity at the pore scale". https://doi.org/10.1016/j.chemgeo.2020.120042</p>
Output Files from Reactive Transport Models (supplement to Solid Earth Manuscript 'se-2020-99')
<p>This repository includes the output files (in Tecplot format) of the numerical models in the paper entitled "<em><strong>Understanding controls on hydrothermal dolomitisation: insights from 3D Reactive Transport Modelling of geothermal convection</strong></em>".</p> <p>A key to the output data provided here is summarised in Data_Benjakul_et_al_2020.xlsx.</p> <p> </p> <p>We used <strong>TOUGHREACT</strong>, a numerical simulation program developed by the Lawrence Berkeley National Laboratory (LBNL) which is available at: <a href="https://tough.lbl.gov/licensing-download/toughreact-licensing-download/">https://tough.lbl.gov/licensing-download/toughreact-licensing-download/</a> to numerically model the convection of seawater in a single fault within carbonate-hosted system. The parameters used in the numerical models are given in the paper.</p> <p><a href="https://doi.org/10.5194/se-11-2439-2020">https://doi.org/10.5194/se-11-2439-2020</a></p> <p>The output files from TOUGHREACT (in Tecplot format) are visualised using <strong>trexplot</strong>, a python script developed by Hamish Robertson which can be found at: <a href="https://github.com/hammytheham/trexplot">https://github.com/hammytheham/trexplot</a> (last access: 5 December 2020).</p> <p> </p> <p>Please contact me via the following e-mail addresses in case you have any questions: <a href="mailto:rb17526@bristol.ac.uk">rb17526@bristol.ac.uk</a> or <a href="mailto:rbenjaku@gmail.com">rbenjaku@gmail.com</a></p>
The dataset for the manuscript entitled "SUPHRE: A reactive transport model with unsaturated and density-dependent flow"
<p>This is the dataset for the manuscript entitled "SUPHRE: A reactive transport model with unsaturated and density-dependent flow".</p>
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