Molecular simulation of seed-induced nucleation in vapor phase

Ohguchi, Koji; Yasuoka, Kenji; Matsumoto, Mitsuhiro
August 2000
AIP Conference Proceedings;2000, Vol. 534 Issue 1, p123
Academic Journal
Molecular dynamics (MD) simulations were executed to investigate the molecular mechanism of nucleation around a seed in Lennard-Jones vapor. It was found that the seed-induced nucleation takes place at a supersaturation ratio that is too low to cause homogeneous nucleation. At low supersaturation ratio, no clusters larger than a certain size (15∼20) appear around the seed. We also executed grand canonical Monte Carlo (GCMC) simulations to estimate the cluster formation free energy under the same conditions. The free energy curves estimated from GCMC simulations are consistent with the results of the MD simulations.


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