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Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice
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SYSNO ASEP 0367189 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice Author(s) Gladich, Ivan (UOCHB-X)
Pfalzgraff, W. (US)
Maršálek, Ondřej (UOCHB-X) RID, ORCID
Jungwirth, Pavel (UOCHB-X) RID, ORCID
Roeselová, Martina (UOCHB-X) RID
Neshyba, S. (US)Number of authors 6 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 13, č. 44 (2011), s. 19960-19969Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords molecular dynamics simulation ; ice-vapor interface ; quasi-liquid layer Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/10/1724 GA ČR - Czech Science Foundation (CSF) ME09064 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000296383100034 DOI 10.1039/c1cp22238d Annotation We present MD simulations of self-diffusion in the quasi-liquid layer on ice. Our results indicate a positive Arrhenius curvature, implying a change in the mechanism of self-diffusion from low to high temperature, with a concomitant increase in energy of activation from 29.1 kJ mol^−1 at low temperature to 53.8 kJ mol^−1 close to the melting point. In addition, we find that the surface self-diffusion is anisotropic at lower temperatures, transitioning to isotropic in the temperature range of 240–250 K. 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
Number of the records: 1