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A numerical study of the freezing behavior of an unsupported nanometer-sized Au droplet

F Delogu

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Molecular dynamics calculations have been employed to simulate the freezing transition of an unsupported nanometer-sized Au droplet with a radius of about 3 nm. The freezing point was initially determined by gradually decreasing the droplet temperature by the stochastic Nosè thermostat. A realistic cooling process was then simulated starting from a liquid Au droplet slightly above the freezing point and employing a He gas collisional thermostat. Freezing nucleates at the droplet surface and is mediated by coalescence processes involving small clusters of solid-like atoms.


PACS

64.70.D- Solid–liquid transitions

61.20.Ja Computer simulation of liquid structure

64.60.Q- Nucleation

47.55.dr Interactions with surfaces

Subjects

Soft matter, liquids and polymers

Fluid dynamics

Condensed matter: structural, mechanical & thermal

Dates

Issue 48 (5 December 2007)

Received 23 July 2007, in final form 9 October 2007

Published 1 November 2007



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