Molecular dynamics simulation of the homogeneous nucleation of UF6 molecules: Configurations and infrared spectra of the excited hot clusters

Shinobu Tanimura, Kenji Yasuoka, Toshikazu Ebisuzaki

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The temperature, potential energy, and configurations of the clusters produced in the homogeneous nucleation of UF6 molecules from the supercooled (supersaturated) vapor phase were determined by classical molecular dynamics (MD) simulations. We observed two phenomena which demonstrate that the nucleation process occurs in the state far from thermal equilibrium. First, the excited hot clusters, the temperature of which is much higher than that of the monomer, 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, spherelike, and confeitolike. The confeitolike cluster is composed of one core and a few horns, and it was found predominantly in the hotter clusters. The infrared spectra of the UF6 clusters were calculated using a dipole-dipole and dipole-induced dipole interaction model and compared with those measured in a supercooled state by Tanimura et al. [J. Chem. Phys. 107, 7096 (1997)]. As a result, we found that the spectra measured in the supercooled state can be attributed to the excited hot clusters, the configuration of which are confeitolike.

Original languageEnglish
Pages (from-to)3812-3819
Number of pages8
JournalJournal of Chemical Physics
Volume112
Issue number8
Publication statusPublished - 2000 Feb 22

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Molecular dynamics
Nucleation
infrared spectra
nucleation
molecular dynamics
Infrared radiation
Molecules
Computer simulation
configurations
Potential energy
molecules
simulation
Monomers
dipoles
Temperature
monomers
potential energy
Phosmet
temperature
Vapors

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulation of the homogeneous nucleation of UF6 molecules : Configurations and infrared spectra of the excited hot clusters. / Tanimura, Shinobu; Yasuoka, Kenji; Ebisuzaki, Toshikazu.

In: Journal of Chemical Physics, Vol. 112, No. 8, 22.02.2000, p. 3812-3819.

Research output: Contribution to journalArticle

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