Effects of Gas Adsorption and Surface Conditions on Interfacial Nanobubbles

Gas aggregation and formation of interfacial nanobubbles (INBs) provide challenges and opportunities in the operation of micro-/nanofluidic devices. In the current study, we used molecular dynamics(MD) simulations to investigate the effects of hydrophobicity and various homogeneous surface conditions on gas aggregation and INB stability with a series of 3D argon–water–solid and water–solid systems. Among various signatures of surface hydrophobicity, the potential of mean force (PMF) minima exhibited the strongest correlation with the water molecular orientation at the liquid–solid interface, compared to the depletion layer width and the droplet contact angle. Our results indicated that argon aggregation on the substrate was a function of hydrophobicity as well as competition between gas–solid and water–solid PMFs. Thus, one precondition for gas aggregation on a surface is that the free energy minima of gas induced by the surface be much lower than that induced by water. We found that although the presence of gas molecules had little effect on the measures of wettability, it enhanced density fluctuations near liquid–solid interfaces. The PMF of gas along the surface tangential plane exhibited a small energy barrier between the epitaxial gas layer (EGL) in the bubble and the gas enrichment layer (GEL) in the liquid, which may benefit nanobubble stability. Much lower PMF in the EGL compared to that in the GEL indicated that gas molecules could migrate from the GEL to the nanobubble basement. However, density fluctuations enhanced by the GEL could reduce the energy barrier, thus reducing the stability of INBs.