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We investigate vapor bubble nucleation in metastable TIP4P/2005 water atnegative pressure via the Mean First Passage Time (MFPT) method using thevolume of the largest bubble as a local order parameter. We identify thebubbles in the system by means of a Voronoi-based analysis of the MolecularDynamics trajectories. By comparing the features of the tessellation of liquidwater at ambient conditions to those of the same system with an empty cavity weare able to discriminate vapor (or interfacial) molecules from the bulk ones.This information is used to follow the time evolution of the largest bubbleuntil the system cavitates at 280 K above and below the spinodal line. At thepressure above the spinodal line, the MFPT curve shows the expected shape for amoderately metastable liquid from which we estimate the bubble nucleation rateand the size of the critical cluster. The nucleation rate estimated usingClassical Nucleation Theory turns out to be about 8 order of magnitude lowerthan the one we compute by means of MFPT. The behavior at the pressure belowthe spinodal line, where the liquid is thermodynamically unstable, isremarkably different, the MFPT curve being a monotonous function without anyinflection point.

Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis