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

0360518 - ÚOCHB 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. E-ISSN 1520-5215
Grant CEP: GA MŠMT LC512; GA MŠMT 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