Transition path sampling of cavitation between molecular scale solvophobic surfaces

The dynamics of a cavitation transition between repulsive plates in a Lennard-Jones system is studied using transition path sampling. It is found that the critical nucleus for the transition coincides with the formation of a vapor tube connecting the two plates. The number of particles between the plates and the tube radius are relevant order parameters. In the transition state ensemble, the distributions of these parameters have widths that are roughly 20% of their respective means. Committor distributions of constrained ensembles show that of these two important parameters, the tube radius is the most significant component in the reaction coordinate for the cavitation transition.

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