caa a22 4500 463239229 CHVBK 20180405153307.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10947-007-0172-z doi (NATIONALLICENCE)springer-10.1007/s10947-007-0172-z Description of collective effects in computer models of water [Elektronische Daten] [V. Voloshin, G. Malenkov, Yu. Naberukhin] The dynamics of a system containing 3456 water molecules in a cubic cell with periodic boundary conditions at 297 K was simulated. The time dependence of distances between oxygen atoms was examined for many pairs of molecules. These distances often oscillate around a certain average value over long periods of time (10 ps and longer). These average values can be about 2.8 Å (hydrogen bond) or much larger, up to 12-13 Å and more. This suggests that big groups of molecules are involved in a concerted motion. Lists of hydrogen bonds in 50 configurations divided by an interval of about 1 ps are compared. The average lifetime of a hydrogen bond is about 7 ps. The network of hydrogen bonds is colored according to their lifetimes for one of the configurations. The bonds that live longer than 7 ps form an infinite cluster. The bonds that live longer than 8 ps join to form a great number of finite clusters including several hundreds of nodes (molecules). These clusters contain few closed cycles. Even the bonds that live longer than 20 ps are united into clusters each containing two or three nodes (molecules). The self-diffusion coefficient for molecules involved in long-lived bonds is likely to be slightly smaller than that for molecules which do not participate in these bonds. Springer Science+Business Media, Inc., 2007 water nationallicence self-diffusion nationallicence collective effects nationallicence computer simulation nationallicence Voloshin V. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Malenkov G. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow aut Naberukhin Yu Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk aut Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1066-1072 0022-4766 48:6<1066 2007 48 10947 https://doi.org/10.1007/s10947-007-0172-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0172-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Voloshin V. Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 700 1- Malenkov G. A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow aut NATIONALLICENCE 700 1- Naberukhin Yu Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/6(2007-11-01), 1066-1072 0022-4766 48:6<1066 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer