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A dynamical definition of quasibound molecular clusters

Harris, SA; Ford, IJ; (2003) A dynamical definition of quasibound molecular clusters. The Journal of Chemical Physics , 118 (20) 9216 - 9223. 10.1063/1.1568336. Green open access

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Abstract

Molecular configurations which count as snapshots of a quasibound cluster are identified through a retrospective dynamical definition. The trajectory of a molecular cluster is followed, and a clear evaporation event is considered to have occurred when a molecule moves a very long distance away from the others. The cluster is judged to have broken before this condition is satisfied, however, at the instant that the energy of the departing molecule in the center of mass frame becomes positive. The decay of a cluster is therefore defined dynamically as the production of a molecule with positive energy on a separating trajectory. Not all positive energy molecules created by the system follow such a trajectory, hence the need to examine the subsequent behavior in molecular dynamics. We simulate a sequence of decays by repairing broken clusters as they occur. This approach enables us to calculate mean decay rates of isolated Lennard-Jones clusters in what promises to be a physically realistic fashion. (C) 2003 American Institute of Physics.

Type: Article
Title: A dynamical definition of quasibound molecular clusters
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.1568336
Publisher version: http://dx.doi.org/10.1063/1.1568336
Language: English
Additional information: © 2003 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Harris, SA; Ford, IJ; (2003) A dynamical definition of quasibound molecular clusters. The Journal of Chemical Physics , 118 (20) 9216 - 9223, and may be found at http://dx.doi.org/10.1063/1.1568336.
Keywords: Homogeneous nucleation rate, supersaturated vapor, equilibrium
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/130027
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