20.500.12556/RUL-169463 Nanoscale defects and heterogeneous cavitation in water Cavitation, the formation of vapor bubbles in metastable liquids, is highly sensitive to nanoscale surface defects. Using molecular dynamics simulations and classical nucleation theory, we show that pure water confined within defect-free walls can withstand extreme negative pressures, far beyond those observed experimentally. Smooth hydrophobic surfaces trigger heterogeneous cavitation and lower the cavitation pressure magnitude, but not to experimental levels. Notably, a single nanoscopic surface defect capable of hosting a vapor bubble drastically reduces the tensile strength of water. We find that defects as small as 1–2 nm can act as effective cavitation nuclei, a scale smaller than predicted by simple mechanical stability arguments. This discrepancy arises from stochastic fluctuations of the vapor bubble, which can overcome the kinetic free-energy barrier for cavitation. Our findings show that cavitation is predominantly determined by the largest surface defect rather than the overall defect density, emphasizing the importance of eliminating the largest surface imperfections to enhance stability against cavitation. surface nanobubbles surface defects cavitation classical nucleation theory contact angle molecular dynamics simulation voda kavitacija hidrodinamika true false true Angleški jezik Slovenski jezik Članek v reviji 2025-05-29 10:28:36 2025-05-29 10:29:11 2025-05-31 04:25:56 0000-00-00 00:00:00 2025 0 0 11 str. Vol. 431, art. 127797 Aug. 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 532 1873-3166 10.1016/j.molliq.2025.127797 237152771 Nanoscale_defects_and_heterogeneous_cavitation_in_water.pdf Nanoscale_defects_and_heterogeneous_cavitation_in_water.pdf 1 AB533567D1D1EE31B5D867607D2ACDB9 3d6b996cc1d04debade35f220745e06aebf873e6b126274057f67834bcd5d7f2 772dc2d2-3d4b-11f0-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=210930 https://www.sciencedirect.com/science/article/pii/S0167732225009742 0 c1d4de6e-3c65-11f0-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=210846 Fakulteta za matematiko in fiziko 0 0 0