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Comparative Molecular Dynamics Study of Vapor-Exposed Basel, Prismatic, and Pyramidal Surfaces of Ice
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SYSNO ASEP 0360518 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Comparative Molecular Dynamics Study of Vapor-Exposed Basel, Prismatic, and Pyramidal Surfaces of Ice Author(s) Pfalzgraff, W. (US)
Neshyba, S. (US)
Roeselová, Martina (UOCHB-X) RIDNumber of authors 3 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 23 (2011), s. 6184-6193Number of pages 10 s. Language eng - English Country US - United States Keywords ice surface ; vapor pressure ; surface diffusivity ; surface lifetime ; basel ; prismatic Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) ME09064 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GAP208/10/1724 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000291338800052 DOI 10.1021/jp111359a Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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