Abstract
Bulk nanobubbles (NBs) are remarkably long-lived in liquids, yet the molecular mechanisms underpinning their stability remain unresolved. In this work, 50 ns all-atom molecular dynamics simulations were performed to investigate how gas identity (O2, N2, and air with N2:O2 = 4:1), initial gas loading, alkalinity (pH 7 and 13), and organic additives (acetic acid/acetate, ethanol/ethoxide, and hexane) influence the stability of 5 nm NBs in water. Stability was evaluated by the percentage of gas atoms retained in the bubble, density profiles, hydrogen-bond statistics, and radial distribution functions. Higher initial gas density markedly enhanced stability, and N2-NBs consistently outperformed O2-NBs, consistent with the lower solubility of N2. Alkaline conditions exerted only a minor stabilizing effect, most pronounced for air-NBs. Organic additives affected stability according to their hydrophobicity: hydrophobic hexane substantially increased gas retention, especially at low gas loading, by promoting gas clustering and re-adsorption at the NB interface, whereas hydrophilic solutes had negligible influence. RDF analyses revealed that this stabilization correlates with weakened gas–water hydrogen bonding and enhanced gas–gas and gas–hexane interactions. These results elucidate the molecular determinants of NB persistence and offer design guidelines for tuning bubble longevity in environmental and industrial systems.