caa a22 4500 463240278 CHVBK 20180405153310.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s10947-007-0128-3 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0128-3 Tytik D. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow aut Molecular processes in an aqueous cluster [Elektronische Daten] [D. Tytik] A cluster of 216 water molecules in a vacuum is simulated (molecular-dynamic trajectory is 40 ps); the average kinetic energy of water molecule movements corresponds to 300 K. The HLC model of data representation in time intervals of 0.082 ps is used to investigate the molecular scale processes. Volumetric and surface movements of water molecules are distinguished by the rank distributions based on the molecular movement character. The method for calculating volumetric and surface self-diffusion coefficients of molecules in a cluster is proposed. The cooperative character of movements of water molecules in a 5.4 Å-thick surface layer of the cluster is revealed. Springer Science+Business Media, Inc., 2007 aqueous clusters nationallicence hydrogen bond nationallicence molecular dynamics nationallicence cooperative phenomena nationallicence self-diffusion coefficient nationallicence Journal of Structural Chemistry Springer US 48/5(2007-09-01), 862-867 0022-4766 48:5<862 2007 48 10947 https://doi.org/10.1007/s10947-007-0128-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0128-3 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Tytik D. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/5(2007-09-01), 862-867 0022-4766 48:5<862 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer