An integrated molecular-thermodynamic framework for analyzing nanobubbles in supersaturated liquids.

ABSTRACT: Nano-sized gas bubbles have attracted significant interest in electro-chemical applications due to their durability and longevity. Accurately predicting nanobubble formation and their size is critical for advancing technologies such as electrolysis and fuel cell systems. This study presents an integrated framework combining molecular dynamics (MD) simulations and thermodynamic modelling to determine nanobubble formation and size in a closed system under isothermal-isobaric condition. Assuming the nanobubble consists of a van der Waals (vdW) gas, the vdW constants are extracted from MD simulations of pure gas systems. A thermodynamic model is then developed for a closed system by combining the vdW equation with the assumption of chemical and mechanical equilibrium, which establishes a predi

SUBMITTER: Ghamartale A 

PROVIDER: S-EPMC12650316 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature