Large Scale Molecular Dynamics Simulations of the Nucleation Process in Supersaturated Vapor -The first direct comparison between laboratory experiments and molecular dynamics simulations-

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  Fig.1) An example of the molecular dynamics simulation of the nucleation process. A small number of nano-sized critical nuclei are formed in the gas of 10^9 atoms and the growth of these nuclei promotes condensation. The rate at which critical nuclei are generated thus determines the rate at which condensation proceeds. By performing large-scale simulations of the nucleation process under a wide range of parameters, this study measured the formation energy of a critical nucleus and the sticking probability at which molecules adhere to the nuclei as well as the nucleation rate, and comprehensively investigated the nucleation process.
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  Fig.2) A comparison of the nucleation rates obtained from a molecular dynamics simulation with an argon nucleation laboratory experiment. Large-scale simulations using a super parallel computer made it possible to simulate nucleation rates in the same low supersaturation range as the laboratory experiment, and to successfully reproduce the experiment results.
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  Fig. 3) The growth rates α obtained from molecular dynamics simulations and the sticking probabilities β where molecules adhere to the condensation nuclei. The sticking probability depends greatly upon the supersaturation ratio as well as the temperature.