Spontaneous cavitation in a Lennard-Jones liquid at negative pressures

We report a molecular dynamics (MD) study of homogeneous bubble nucleation in a Lennard-Jones liquid under a negative pressure (cavitation). The rate of bubble nucleation has been determined in the range 2 x 10(-9) < J(*) = Jσ(4)(m/ε)(1/2) < 6 x 10(-6) by the mean lifetime method at temperatures T(*) = kBT/ε = 0.35, 0.4, 0.5, 0.6, 0.7, 0.8, 0.4, 0.5, 0.6, 0.7, 0.8. In molecular dynamics simulation calculations have also been made of the coefficient of bubble size diffusion, the Zeldovich nonequilibrium factor, and the radius of a critical nucleus R*. Different approaches to the determination of the nucleation rate in a stretched liquid have been considered in the framework of classical nucleation theory (CNT). The values of J obtained in MD simulation are by 8-20 orders higher than those predicted by CNT. The work of formation of a critical bubble and the dependence of surface tension γ(R*) at the critical bubble-liquid interface have been determined by data of MD simulation from CNT. The values of γ obtained have been approximated by an extended Tolman formula that takes into account, besides a linear correction, also the quadratic in curvature terms. The Tolman length δ∞ is negative and equals -(0.1-0.2)σ. The coefficient at 1/R*(2) is positive and does not exceed σ(2).