Cavitation and Negative Pressure: A Flexible Water Model Molecular Dynamics Simulation

  •  Gang Liu    
  •  Qiang Fu    
  •  Junjun Kang    


The critical negative pressure for cavitation in water has been theoretically predicted to be in the range of -100 to -200 MPa at room temperature, whereas values around -30 MPa have been obtained by many experiments. The discrepancy has yet to be resolved. Molecular dynamics (MD) is an effective method of observing bubble nucleation, however, most MD simulations use a rigid water model and do not take the effects of intermolecular vibrations into account. In this manuscript we perform MD simulations to study cavitation in water by using a TIP4P/2005f model under volumecontrolled stretching. It is found that the critical negative pressure of water was -168 MPa in the simulation and the critical negative pressure of water containing 50 oxygen molecules was -150 MPa. Hydrogen bonds played a major role in the cavitation process: the breaking of hydrogen bonds promoted bubble generation and growth. The O-H bond could release energy to increase the amount of potential energy in the system, so that cavitation was more likely to occur. When cavitation occurred, the O-H bond could absorb energy to reduce the amount of potential energy in the system, which will promote the growth of bubbles, and stabilise the cavitation bubbles.

This work is licensed under a Creative Commons Attribution 4.0 License.
  • ISSN(Print): 1927-7032
  • ISSN(Online): 1927-7040
  • Started: 2012
  • Frequency: bimonthly

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