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Nucleation in supersaturated vapor is investigated with two series ofmolecular dynamics simulations in the canonical ensemble. The applied methodsare: (a) analysis of critical nuclei at moderate supersaturations by simulatingequilibria of single droplets with surrounding vapors in small systems; (b)simulation of homogeneous nucleation during condensation with large systemscontaining 10^5 to 10^6 particles for calculating the nucleation rate of vaporsat high supersaturations.  For the Lennard-Jones fluid, truncated and shifted at 2.5 times the sizeparameter, it is shown that the classical nucleation theory underestimates boththe nucleation rate and the size of the critical nucleus. A surface propertycorrected modification of this theory is proposed to consistently cover data onthe surface tension of the curved interface, the critical nucleus size, and thenucleation rate.

Modification of the classical nucleation theory based on molecular simulation data for surface tension, critical nucleus size, and nucleation rate