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Thermodynamic properties of small aggregates of rare-gas atomsThe present work reports on the equilibrium thermodynamic properties of small clusters of xenon, krypton, and argon atoms, determined from a biased random-walk Monte Carlo procedure. Cluster sizes ranged from 3 to 13 atoms. Each cluster was found to have an abrupt liquid-gas phase transition at a temperature much less than for the bulk material. An abrupt solid-liquid transition is observed for thirteen- and eleven-particle clusters. For cluster sizes smaller than 11, a gradual transition from solid to liquid occurred over a fairly broad range of temperatures. Distribution of number of bond lengths as a function of bond length was calculated for several systems at various temperatures. The effects of box boundary conditions are discussed. Results show the importance of a correct description of boundary conditions. A surprising result is the slow rate at which system properties approach bulk behavior as cluster size is increased.
Document ID
19750040210
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Etters, R. D.
(Colorado State University, Fort Collins, Colo.; NASA, Lewis Research Center Cleveland, Ohio, United States)
Kaelberer, J.
(Colorado State University Fort Collins, Colo., United States)
Date Acquired
August 8, 2013
Publication Date
March 1, 1975
Publication Information
Publication: Physical Review A - General Physics
Subject Category
Fluid Mechanics And Heat Transfer
Accession Number
75A24282
Funding Number(s)
CONTRACT_GRANT: NSF GJ-651
CONTRACT_GRANT: NGL-06-002-159
Distribution Limits
Public
Copyright
Other

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