Molecular Dynamics Insights into the Stability of Bulk Hydrogen Nanobubbles in Water and Methanol

Bulk hydrogen nanobubbles (NBs) play a key role in hydrogen generation and utilization. However, their stabilization mechanisms in different solvents remain not fully understood. This study employs molecular dynamics simulations to investigate the stability and evolution of bulk hydrogen NBs in water and methanol, with experimental measurements providing validation. The results show that NBs in methanol tend to dissolve at lower initial gas densities, indicating a lower stability compared to those in water. Under stable conditions, approximately 80% of hydrogen molecules remain inside NBs in water, while only about 40% remain in methanol, consistent with methanol’s higher hydrogen solubility observed experimentally. Further analysis reveals that hydrogen NBs in water exhibit a thinner gas–liquid interface as well as lower internal pressure and gas density, mainly related to its lower hydrogen solubility. Utilizing mechanical equilibrium and critical radius theory, we identify the hydrogen concentration thresholds for NB stability to be 0.96–1.44 mol/L in water and 2.69–2.88 mol/L in methanol. Additionally, hydrogen molecules in methanol exhibit more vigorous motion, stronger gas–liquid interactions, and a weaker hydrogen bond network. This study provides molecular-level insights into the stabilization of bulk hydrogen NBs in different solvents.