PHREEQC Reactive Transport Model Dataset for Shale Caprock–Cushion Gas Interactions during Underground Hydrogen Storage
Description
This dataset contains the PHREEQC input and output files supporting the manuscript “Gas–Shale Interactions and Reactive Transport Assessment of Caprock Stability during Hydrogen Storage with Cushion Gases”. The simulations evaluate shale caprock geochemical behavior under fully water-saturated conditions for H₂–CO₂ and H₂–CH₄ gas systems. The dataset includes the model files used for short-term and long-term simulations, together with the kinetic-rate sensitivity cases. The simulations examine pH evolution, dissolved inorganic carbon, dissolved Si, Al, and K, and the response of the modeled mineral phases under the imposed geochemical conditions. These files are provided to support reproducibility of the reactive-transport modeling results reported in the manuscript.
Files
Steps to reproduce
Download and unzip the dataset. Run the provided PHREEQC .pqi input files using PHREEQC Version 3 and the corresponding thermodynamic database specified in the model files. The dataset includes the input files for the H₂–CO₂ and H₂–CH₄ reactive-transport simulations, covering the 1-year and 100-year cases, together with the kinetic-rate sensitivity runs in which the rate constants for quartz, kaolinite, illite, and albite were varied independently to 0.1× and 10× their baseline values. The generated output files can then be compared with the provided model outputs and the results reported in the manuscript, including pH evolution, dissolved C(4), Si, Al, and K concentrations, and the remaining kinetic mineral inventories.
Institutions
- King Fahd University of Petroleum and MineralsEastern Province, Dhahran