Molecular dynamics simulation of the homogeneous nucleation of UF[sub 6] molecules

Tanimura, Shinobu; Yasuoka, Kenji
August 2000
AIP Conference Proceedings;2000, Vol. 534 Issue 1, p268
Academic Journal
Molecular dynamics simulations of nucleation of UF[sub 6] molecules have been performed. We observed two phenomena which demonstrate that the nucleation process occurs in the state far from thermal equilibrium. First, the excited hot clusters were produced and continued to exist during the nucleation process. Second, the relationship between the potential energy and temperature of the clusters depends on the monomer temperature, that is, the potential energy at a temperature decreases with the increase in monomer temperature. In the simulations, various types of cluster configurations were observed: prolate, oblate, sphere-like, and confeito-like. The confeito-like cluster is composed of one core and a few horns, and it was found predominantly in the hotter clusters. As a result, we found that the spectra measured in the supercooled state can be attributed to the excited hot clusters, the configurations of which are confeito-like.


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