Nano structure of CO2-Brine-Kaolinite Interface: Implications for CO2 Geological Sequestration

CO2-Brine-Rock interaction has been identified to govern CO2 multiphase flow and affect the integrity of the underground reservoirs. However, limited investigations address the role of brine salinity, rock mineralogy, and organic matter in CO2 wettability at nano scale. To solve this problem, a molecular dynamics (MD) simulation is performed. The interfacial properties, including density distribution and radial distribution function (RDF, g(r)), are calculated for CO2 saturated high salinity water and CO2 saturated low salinity water. The density distribution profile shows that mineralogy is a critical parameter for CO2 wettability: lowering salinity leads to a more CO2 wet siloxane surface while the aluminol surface becomes less CO2 wet. g(r) reveals that the type of organic matter plays a critical role: base functional group (-N) renders a CO2 wet surface whereas the acid functional group (-COOH) causes a water wet surface. This investigation integrates the effects of brine salinity, mineralogy, and organic matter to evaluate CO2 wettability. This MD simulation reveals the principal factors controlling the CO2 wettability at the nano scale and provides a general paradigm to reduce the leakage risk of CO2 geological sequestration.