20 August 2004 On the structure and dynamics of hydrogen bonds in liquid water
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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.
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Vasily Vl. Mitrofanov, Vasily Vl. Mitrofanov, Yury M. Romanovsky, Yury M. Romanovsky, Alexei V. Netrebko, Alexei V. Netrebko, } "On the structure and dynamics of hydrogen bonds in liquid water", Proc. SPIE 5474, Saratov Fall Meeting 2003: Optical Technologies in Biophysics and Medicine V, (20 August 2004); doi: 10.1117/12.578345; https://doi.org/10.1117/12.578345
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