Transition path sampling of cavitation between molecular scale solvophobicsurfaces

The dynamics of a cavitation transition between repulsive plates in a Lenna rd-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 p lates 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 constrain ed ensembles show that of these two important parameters, the tube radius i s the most significant component in the reaction coordinate for the cavitat ion transition. (C) 2000 American Institute of Physics. [S0021-9606(00)5204 2-X].