Transport and Gas-Water Phase Partitioning Govern CO2 Mineralization in Basaltic Reservoirs

This repository archives the complete PFLOTRAN reactive-transport study — input decks, HPC run scripts, simulation outputs, post-processing and figure-generation code, and all generated figures — supporting both reproduction and direct inspection of the results and figures in: Chen, Y., Xie, Q., Cao, X., Kang, Q., & Regenauer-Lieb, K. Transport and Gas–Water Phase Partitioning Govern CO₂ Mineralization in Basaltic Reservoirs. Study overview. We use reactive-transport simulation to identify the physical controls on CO₂ mineral carbonation in basaltic reservoirs. On a two-dimensional basaltic hyaloclastite domain (250 × 1 × 50 cells, ~600 m depth, 60 °C), we compare six CO₂ delivery configurations — dissolved, supercritical, three water-alternating-gas (WAG) variants including simultaneous water-and-gas, and an adaptive schedule — across five injection rates (a 30-simulation rate sweep), together with a global scaling of all mineral kinetic rate constants over seven orders of magnitude (κ = 10⁻⁵–10²). The simulations show that carbonation is transport-limited (Da ≫ 1), that kinetic and reactive-surface-area uncertainty do not propagate to the predicted mineralization, and that gas–water phase partitioning — not injection strategy or bulk flow rate — sets the amount mineralized, with dissolved injection yielding several times more carbonate than supercritical injection. Deposit contents. This record provides the complete study as a single ZIP archive (~33.9 GB compressed; approximately 65.8 GB when extracted). The archive contains all PFLOTRAN input decks (over 150 committed input files across eleven simulation campaigns), the Python deck generators, the Slurm run scripts, the full set of PFLOTRAN simulation output files, the analysis and post-processing code, the nine generated manuscript figures, and the documentation. Extracting the archive gives access to both the reproducibility code and the complete model outputs. The reproducibility code and scripts are also available in the associated GitHub repository at [https://github.com/Yongqiang100/Reactive-transport-modelling-of-water-alternating-gas-in-basalt-reservoir], which provides version-controlled access to the same code without downloading the full archive. Software requirements. PFLOTRAN (open-source; built on the PETSc library) and Python 3 with the standard scientific stack (NumPy, Matplotlib, h5py). The exact PFLOTRAN release/commit, PETSc version, and the Python environment specification used for the published runs are recorded in the README included in the archive. Simulations were run under Slurm on the Pawsey Supercomputing Research Centre's Setonix system, but the input decks and scripts are portable to any PFLOTRAN/PETSc installation. Using the deposit. Code review or reproduction from scratch: the reproducibility code can be obtained either by extracting the ZIP archive or, more conveniently, from the GitHub repository. Follow the README to set up the environment, regenerate the input decks from the provided generators, submit the simulation campaigns, and run the analysis and figure-generation pipeline. Carbonate minerals are initialized at zero volume fraction; the README notes this and includes a check that regenerated decks match the committed inputs. Inspecting the published results directly: download and extract the ZIP archive, then work from the included simulation output files with the analysis and figure scripts. The archive preserves the original directory layout described in the README, so each figure can be traced to the campaign, output file, and script that produced it. License. Code and scripts are released under the [MIT / BSD-3-Clause — choose one] license; simulation outputs, data, and figures under [CC-BY-4.0]. See the LICENSE file in the archive. Funding. Australian Research Council Centre of Excellence for Carbon Science and Innovation (CE230100032) and Discovery Early Career Researcher Award (DE250100674). Computational resources were provided by the Pawsey Supercomputing Research Centre (Setonix). How to cite. Please cite both this deposit and the associated paper above. Dataset: Chen, Y., Xie, Q., Cao, X., Kang, Q., & Regenauer-Lieb, K. (2026). Reproducibility archive for "Transport and Gas–Water Phase Partitioning Govern CO₂ Mineralization in Basaltic Reservoirs" [Data set]. Zenodo. https://doi.org/10.5281/zenodo.21390676