Molecular Insights into the Effect of Nanoscale Surface Roughness on CO₂ Hydrate Nucleation: Implications for Carbon Sequestration

Understanding the nucleation mechanism at a molecular level is crucial for optimizing this process. Herein, systematic microsecond molecular dynamics simulations are employed to investigate the effect of nanoscale surface roughness on CO₂ hydrate nucleation.

These results indicate that nanoscale surface roughness acts as a kinetic promoter for CO₂ hydrate nucleation. A clear inverse relationship between the degree of nanoscale surface roughness and the induction time is observed, with the most topographically complex surface reducing the nucleation induction time by over 60% compared to a perfectly smooth surface. The underlying molecular mechanism operates via an indirect kinetic promotion pathway where the rough topographies disrupt the stable accumulation of gas films on the substrate.