Dataset for Reactive-Transport Screening of H₂S/Souring Tendency During Underground Hydrogen Storage
Description
This dataset contains the model input files, source code, thermodynamic database, and output files supporting the manuscript “Reactive-Transport Screening of H₂S/Souring Tendency During Underground Hydrogen Storage.” The dataset includes PHREEQC input, output, and selected output files for the staged equilibrium/reaction-path screening scenarios, including the quantitative Fe-mineral, controlled Fe-sulfide precipitation, finite-H₂, and thermodynamic-sensitivity calculations. It also includes PHREEQCRM input and output files for the one-dimensional reactive-transport screening scenarios, numerical-sensitivity cases, and the PHREEQCRM C++ source code. Final equilibrium-phase amounts and elemental-balance outputs are included where required for the quantitative mineral and sulfur–iron analyses. These files are provided to support reproducibility of the reported geochemical and reactive-transport screening results.
Files
Steps to reproduce
Download and unzip the dataset. Run the PHREEQC .pqi files for Stages 1–7 using PHREEQC Version 3 with the provided phreeqc.dat database to reproduce the equilibrium/reaction-path screening calculations, including the Stage 3 quantitative mineral-phase outputs, controlled Fe-sulfide precipitation and finite-H₂ tests, and thermodynamic-sensitivity cases. For the reactive-transport calculations, compile the provided PHREEQCRM C++ source code with PHREEQCRM Version 3.8.6 and run it with the corresponding RT1–RT4 input files. The generated selected-output, component, .pqo, and .chem.txt files can then be compared with the reported manuscript and Supplementary Material S1 results, including the spatial profiles, numerical-sensitivity calculations, and elemental-balance checks.
Institutions
- King Fahd University of Petroleum and MineralsEastern Province, Dhahran