Impact of organic solutes on capillary phenomena in water-CO₂-quartz systems

The migration of supercritical CO₂ (scCO₂) injected into underground reservoirs as part of carbon capture and storage is influenced by organic contamination affecting mineral wettability. Molecular dynamics (MD) simulations of relevant systems that incorporate representative organic solutes allow detailed investigation of changes in fundamental interfacial and capillary properties.

We use MD simulations to explore the effects of four organic solutes (quinoline, decanoic acid, coronene, sorgoleone) on the wettability of quartz by water in the presence of scCO₂. We examine the impacts of polar, alkyl, and aromatic moieties as well as fluid flow velocity at elevated temperatures and pressures.

Organic molecules accumulate at the water-CO₂ interface, where they distribute according to their size and functional groups. Certain organics penetrate the adsorbed water film at the quartz-CO₂ interface, revealing two modes of hydrogen bonding between polar organic functional group, water, and quartz surface -OH groups. Interfacial energies and contact angles are minimally impacted by organic adsorption at the water-CO₂ interface, possibly due to simultaneous CO₂ desorption. Non-equilibrium MD simulations reveal that flow-induced redistribution of organic compounds modulates the radii of curvature of the advancing and receding water-CO₂ interfaces. Our results indicate that organic adsorption on water surfaces is likely ubiquitous during multi-phase flow in soils and sedimentary rocks, with implications for the mobilization and transport of organic compounds.