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Molecular insights into phase transition and interfacial heat transfer of liquid films on nanostructured surfaces
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DOI：10.1016/j.ijthermalsci.2026.111250.png)
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Abstract
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As MEMS/NEMS advance, compact devices require efficient heat dissipation, making thin film phase transitions a key heat transfer method, but molecular-level understanding of multi-factor regulated liquid film phase transitions and the heat and mass transfer coupling is still limited. In this study, molecular dynamics simulations are employed to systematically investigate how surface wettability, liquid film thickness, and nanopillar sizes jointly regulate phase transition modes and interfacial heat transfer, enabling nanoscale quantification of heat-mass transfer coupling. These factors influenced the phase-change mode and interfacial heat transfer mechanism by modulating bubble nucleation, heat conduction pathways, and local energy barrier distributions. From the phase diagrams of different phase transition modes, it is found that hydrophobic surfaces and thin liquid films favor pure evaporation, whereas hydrophilic surfaces, thicker films, and nanopillars promote local superheating and heterogeneous nucleation, leading to nucleate and film boiling. Moreover, bubble nucleation preferentially occurs at nanopillar corners due to lower local energy barriers, enhancing spatial heterogeneity and boiling heat transfer. Increasing liquid film thickness from 30 Å to 120 Å raises average heat flux by 75.2%, highlighting its dominant role in regulating heat-mass transfer. These results reveal the molecular mechanisms linking nanoscale structure to boiling dynamics and provide design guidelines for optimizing phase-change heat transfer in MEMS/NEMS devices.
Keywords:
Phase transition
Heat and mass transfer
Bubble nucleation
Phase diagrams
Molecular dynamics
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