Počet záznamů: 1

Comparative Molecular Dynamics Study of Vapor-Exposed Basel, Prismatic, and Pyramidal Surfaces of Ice

  1. 1.
    0360518 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Pfalzgraff, W. - Neshyba, S. - Roeselová, Martina
    Comparative Molecular Dynamics Study of Vapor-Exposed Basel, Prismatic, and Pyramidal Surfaces of Ice.
    Journal of Physical Chemistry A. Roč. 115, č. 23 (2011), s. 6184-6193 ISSN 1089-5639
    Grant CEP: GA MŠk LC512; GA MŠk ME09064; GA ČR(CZ) GAP208/10/1724
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: ice surface * vapor pressure * surface diffusivity * surface lifetime * basel * prismatic
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.946, rok: 2011

    We present the results of molecular dynamics simulations in which ice Ih slabs with free basal, prismatic, 28° pyramidal, and 14° pyramidal facets are exposed to vapor. All simulations were carried out at 250 K using a six-site intermolecular potential. Characteristics common to all facets include spontaneous development of a quasi-liquid layer (QLL) within -10 ns, and QLL stratification into outer (e1) and inner (e2) sublayers having on average two and three hydrogen bonds, respectively. The free prismatic facet and 28° pyramidal facets exhibit significant anisotropic diffusivity, in-plane motion being faster in the trans-prismatic direction than in the basal-to-basal direction.
    Trvalý link: http://hdl.handle.net/11104/0006489