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Proceedings Paper

On the structure and dynamics of hydrogen bonds in liquid water
Author(s): Vasily Vl. Mitrofanov; Yury M. Romanovsky; Alexei V. Netrebko
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Paper Abstract

Structure and properties of liquid water are investigated by means of molecular dynamics at temperature of 298 K. As a model of water molecule the SP3-model - flexible three-dot model with force centers on atoms is used. From the analysis of "life maps" of hydrogen bonds it is established, that lifetimes change from subpicoseconds up to tens picoseconds. The break of hydrogen bonds is not necessarily accompanied by change of the molecule-partner, and can be caused by switching. Statistical characteristics of hydrogen bonds and value of self-diffusion coefficient of water are obtained. The results agree with experimental data and the conclusions drawn in the works employing alternative models of the water molecule.

Paper Details

Date Published: 20 August 2004
PDF: 7 pages
Proc. SPIE 5474, Saratov Fall Meeting 2003: Optical Technologies in Biophysics and Medicine V, (20 August 2004); doi: 10.1117/12.578345
Show Author Affiliations
Vasily Vl. Mitrofanov, Moscow State Univ. (Russia)
Yury M. Romanovsky, Moscow State Univ. (Russia)
Alexei V. Netrebko, Moscow State Univ. (Russia)


Published in SPIE Proceedings Vol. 5474:
Saratov Fall Meeting 2003: Optical Technologies in Biophysics and Medicine V
Valery V. Tuchin, Editor(s)

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