Abstract
The molecular dynamics method is employed to construct models of 5832 water molecules at temperatures from 330 K to 250 K. The radial distributions of atoms and interstitial voids, as well as the corresponding structural factors, have been calculated. The first maximum of the structural factor of voids coincides in its position with the first maximum of the structural factor of oxygen atoms. Thus the first diffraction peak of water located at much smaller angles than for normal liquids (so-called prepeak) is caused by correlations in the arrangement of voids. The tetrahedricity of the hydrogen bond net of water described in different ways becomes more pronounced after overcooling of water.
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Original Russian Text Copyright © 2005 V. P. Voloshin, N. N. Medvedev, Yu. I. Naberukhin, A. Geiger, and M. Klene
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 3, pp. 451–458, May–June, 2005.
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Voloshin, V.P., Medvedev, N.N., Naberukhin, Y.I. et al. Radial distribution functions of atoms and voids in large computer models of water. J Struct Chem 46, 438–445 (2005). https://doi.org/10.1007/s10947-006-0122-1
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DOI: https://doi.org/10.1007/s10947-006-0122-1