Topological defects and bulk melting of hexagonal ice

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dc.creatorDonadio, Davide
dc.creatorRaiteri, Paolo
dc.creatorParrinello, Michele
dc.date2005-02-02
dc.date.accessioned2026-07-07T03:03:33Z
dc.date.available2026-07-07T03:03:33Z
dc.descriptionWe use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the process of bulk melting in hexagonal ice. Our simulations show that bulk melting is mediated by the formation of topological defects which preserve the coordination of the tetrahedral network. Such defects cluster to form a defective region involving about 50 molecules with a surprisingly long life-time. The subsequent formation of coordination defects triggers the transition to the liquid state.
dc.identifierhttps://arxiv.org/abs/cond-mat/0502042
dc.identifierhttp://arxiv.org/abs/cond-mat/0502042
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/25794
dc.subjectStatistical Mechanics
dc.titleTopological defects and bulk melting of hexagonal ice
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