Water can sustain vast negative pressures beyond -120 MPa in homogeneous systems before a transition to the vapor phase via cavitation is observable. This phenomenon is omnipresent in biology and engineering. While the water conductance of trees relies heavily on the prevention of cavitation, some medical procedures would not work properly in the absence of it.
Nucleation sites on impurities or surfaces lower the pressures needed for cavitation significantly. The study of cavitation in heterogeneous systems containing a liquid-solid interface is essential to understand the process in complex environments like biological tissues. However, simulation approaches proven for homogeneous cavitation of water have not yet been applied to heterogeneous cavitation on surfaces.
As water can remain in a metastable state for prolonged periods, rare event sampling techniques will be necessary to capture cavitation events in molecular dynamics simulations. By investigating the nucleation and cavitation of a Lennard‐Jones fluid and water on a graphene surface, we aim to improve current models for heterogeneous cavitation. The morphology of the formed bubbles, the rate and free energy of cavitation will be of interest.