PHREEQC Dataset for Coupled CO₂–H₂ Storage in Geothermal Reservoirs
Description
This dataset contains the PHREEQC input files, model outputs, selected numerical results, and supporting data used in the manuscript “Design Rules for Coupled CO₂–H₂ Storage in Geothermal Reservoirs: Geochemical Assessment of Carbon Management and Hydrogen Stability.” The simulations include native-brine verification, equilibrium CO₂ and H₂ screening, kinetic batch reactions, one-dimensional reactive transport, sequential CO₂→H₂ and H₂→CO₂ exposure, and sensitivity analyses for temperature, salinity, sulfate availability, reactive surface area, mineral composition, gas condition, and lithology. A separate thermodynamic-database sensitivity analysis compares phreeqc.dat and llnl.dat at elevated temperatures. The dataset also includes the siliciclastic reference system and basalt comparison cases. These files are provided to support reproducibility of the modeled geochemical trends, figures, and conclusions reported in the associated manuscript.
Files
Steps to reproduce
Install PHREEQC Version 3 and extract the dataset files. Run the .pqi input files using the thermodynamic database specified for each simulation. The main simulations use phreeqc.dat, while the thermodynamic-database sensitivity cases use both phreeqc.dat and llnl.dat. The modeling workflow includes baseline brine verification, equilibrium screening, kinetic batch simulations, one-dimensional reactive transport, parameter sensitivity analysis, and basalt comparison. For the corrected H₂ temperature-sensitivity cases, use the revised S5–S8 files employing the H(0)/H(1) redox treatment. The generated PHREEQC outputs can be compared with the corresponding .pqo files and selected-output datasets provided in the repository. These outputs reproduce the reported trends in pH, dissolved carbon, H₂(aq), sulfate, sulfide, mineral saturation indices, and mineral-reaction indicators.
Institutions
- King Fahd University of Petroleum and MineralsEastern Province, Dhahran