A molecular dynamics simulation study on the cavitation inception of water with dissolved gases

The promotion/prevention mechanism of dissolved gases on cavitation inception is essential for many high-tech industries and research. In the present study, large-scale molecular dynamics simulations are performed to investigate the effects of water cavitation caused by different gas types by using nitrogen and oxygen gases with TIP4P/2005 water. The cavitation inception behaviour is analyzed via Mean First Passage Time method. Water with dissolved gases has a higher nucleation rate and is easier to cavitate than pure water. At the same gas concentration, the cavitation of water with nitrogen is promoted to a greater extent than that with oxygen. The number and energy of hydrogen bond (HB) are further calculated by the Acceptor-Hydrogen-Donor method to explain this promotion mechanism. The number and energy of HB in water with gases decrease compared with those in pure water. The introduction of gases weakens the HB network and promotes cavitation inception because of weaker interactions between gas and water molecules. A model is developed to describe the relationship between nucleation rate and HB energy. Gas molecules assemble on the surface of bubbles during water cavitation, which may decrease the free energy of bubble surface, maintain the existing bubble, and contribute to the growth process.