Kinetic accessibility governs the transition from organic retention to mineral trapping during geological CO2 storage

Abstract

This dataset contains numerical simulation results supporting the study “Kinetic accessibility governs the transition from organic retention to mineral trapping during geological CO2 storage.” It examines the molecular and geochemical processes governing reversible CO2 retention on organic matter and subsequent access to mineral trapping pathways. The data were generated using density functional theory, Monte Carlo and molecular dynamics simulations, and PHREEQC geochemical modelling. They include CO2 hydration energetics and temperature-dependent kinetic parameters; electronic properties, adsorption energies, adsorption loading and diffusion coefficients for organic models; mineral-surface electronic responses and surface-assisted hydration barriers; and time-dependent aqueous chemistry, mineral dissolution and secondary carbonate formation. The numerical results are provided primarily as Excel (.xlsx) files and support the quantitative analyses presented in the manuscript and supplementary information. Computational methods, model assumptions and simulation conditions are described in the accompanying manuscript and supplementary methods. These data can be used to examine relationships among molecular retention, interfacial reactivity and the timing of mineral trapping in organic-rich geological systems.