Molecular dynamics study incorporating regression analysis: Quantitative effects of sinusoidal protrusions and wettability on water phase transition containing insoluble gases

Abstract Molecular dynamics simulations were employed to establish a more realistic model of nanoscale boiling phase transitions. We examined the effects of different configurations of nanoscale sinusoidal protrusions and surface wettability on the phase transition behavior of systems containing insoluble gases under continuous heat flux input. To enhance the clarity and comparability of the results, a quantitative evaluation method was introduced. The findings reveal that, under identical wettability conditions, increasing the number of sinusoidal protrusions accelerates the onset of phase transition. In contrast, for a fixed number of protrusions, higher surface wettability delays the initiation of the phase change. By incorporating regression analysis to quantify the phase transition process and compare influencing factors, it was observed that although high wettability generally inhibits phase transition, the synergistic interaction between surface structure and wettability ultimately facilitates the phase transition process.