Molecular Insight into Interfacial Structure-Driven Anisotropic CO2 Diffusion in Water-saturated Silica Confinements

Key Points

• The study aims to investigate how interfacial structures influence the anisotropic diffusion of CO2 in silica under hydrated conditions.
• Analyzed CO2 transport on Q3 surfaces with varying surface wettability.
• Examined directional diffusion patterns through nanoscale simulations.
• Assessed residence time of CO2 relative to surface characteristics.
• CO2 diffusion is anisotropic, showing directional transport along specific corridor-like arrangements.
• Interfacial structures significantly influence CO2 transport behavior on nanoscale.
• Higher surface wettability correlates with increased residence times for CO2.