Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer (Articolo in rivista)

Type
Label
  • Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ja1076316 (literal)
Alternative label
  • Zhai, Yingteng; Laio, Alessandro; Tosatti, Erio; Gong, Xin-Gao (2011)
    Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer
    in Journal of the American Chemical Society (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Zhai, Yingteng; Laio, Alessandro; Tosatti, Erio; Gong, Xin-Gao (literal)
Pagina inizio
  • 2535 (literal)
Pagina fine
  • 2540 (literal)
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  • 133 (literal)
Rivista
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  • 6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 8 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Fudan University; Fudan University; Fudan University; International School for Advanced Studies; CNR IOM Democritos Natl Simulat Ctr; Abdus Salam International Centre for Theoretical Physics (literal)
Titolo
  • Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer (literal)
Abstract
  • We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. On the basis of a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each relevant cluster structure, directly sampling its basin and measuring its occupancy in full equilibrium. All entropy sources, whether vibrational, rotational anharmonic, or especially configurational, the latter often forgotten in many cluster studies, are automatically included. For the present demonstration, we choose the water nonamer (H(2)O)(9), an extremely simple cluster, which nonetheless displays a sufficient complexity and interesting physics in its relevant structure spectrum. Within a standard TIP4P potential description of water, we find that the nonamer second relevant structure possesses a higher configurational entropy than the first, so that the two free energies surprisingly cross for increasing temperature. (literal)
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