Nanobubble-Induced Aggregation of Ultrafine Particles: A Molecular Dynamics Study

Nanobubble-induced aggregation (NBIA) of fine and ultrafine particles in liquid is a promising method for enhancing floatation rates in mineral processing, cleaning contaminants from water, and reviving marine ecosystems. Although the current experimental techniques can measure the nanobubble capillary force between two surfaces with controlled approach speed, they are not capable of imaging NBIA dynamics of fine/ultrafine particles by real-time observation with nanoscale spatial resolution. In this work, we use molecular dynamics (MD) simulations to study dynamics of NBIA of Ag particles in a Lennard-Jones fluid system. The molecular-level modeling allows us to study microscopic details of NBIA dynamics that are inaccessible by current experimental means. Using MD simulations, we investigated the effects of NB size, surface wettability, surface roughness, and contact line pinning on NBIA dynamics. Our modeling results show that both concave NB bridges between two hydrophobic surfaces and convex NB bridges between two hydrophilic surfaces can result in an attractive nanobubble capillary force (NBCF) that causes the aggregation of Ag particles in liquids. The equilibrium separation between two fully aggregated particles can be well predicted by the improved capillary force model. We also observe that the change of contact angle after the contact line pinning occurs at the sharp edge of a particle, which slows the aggregation process. Our thermodynamics analysis shows that there is a critical contact angle below which the merged surface NBs will detach from the surface instead of causing aggregation. The prediction of the critical contact angle is corroborated by our MD simulation results.