Solid-liquid interfacial nanobubble nucleation dynamics influenced by surface hydrophobicity and gas oversaturation

Over the past two decades, extensive research efforts have been devoted to exploring the existence, stability, and applications of interfacial nanobubbles (INBs). However, investigations into the microscopic nucleation process of INBs have been relatively limited. In this study, we utilized molecular dynamics simulations to elucidate the nucleation dynamics of INBs, with a particular focus on examining the influence of surface hydrophobicity and gas oversaturation. Our findings revealed a distinct preference for INBs to form on hydrophobic surfaces compared to hydrophilic ones, which agrees well with the experimental results. Temporal evolution analysis of the interfacial density of gas and liquid near the solid-liquid interface indicated a gradual enrichment of gas molecules at the hydrophobic surface, accompanied by a gradual disruption of the hydration layer, phenomena not observed on hydrophilic surfaces. The affinity of gas molecules towards the hydrophobic surface was further confirmed by potential of mean force (PMF) analysis, which demonstrated a decrease in the energy barrier and an increase in the potential well with increasing surface hydrophobicity. Moreover, increasing bulk gas supersaturation and surface hydrophobicity both contribute to shortening the INB nucleation time, primarily due to the enhanced gas enrichment rate. Further studies indicated that the gas enrichment rate had a directly proportional linear relationship with the bulk gas concentration. However, as the surface hydrophobicity increased, the gas enrichment rate initially rose rapidly and then entered a plateau phase. This may be because, when surface hydrophobicity is strong, the gas enrichment rate becomes limited by the diffusion of gas molecules in the liquid. These findings offer valuable insights into the nucleation mechanism of INBs on hydrophobic surfaces under gas oversaturation, contributing to a deeper understanding of their behavior and potential applications.