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Journal of Structural Chemistry

, Volume 49, Issue 2, pp 270–277 | Cite as

Monte Carlo simulation of the local ordering of water molecules. I. Binary spatial correlations

  • A. V. Teplukhin
Article
  • 29 Downloads

Abstract

The pair distribution functions (DFs) of the oxygen and hydrogen atoms over space around one of the water molecules were calculated during Monte Carlo simulation (Metropolis procedure for the NVT ensemble at normal density and 300 K). An analysis of the isosurfaces of the DFOO and DFOH constructed around the selected water molecule for several fixed values of local density allowed us to obtain detailed information about the most probable localization of water molecules in the second and third coordination spheres.

Keywords

water structure computer simulation Monte Carlo 

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Copyright information

© Pleiades Publishing, Ltd. 2008

Authors and Affiliations

  1. 1.Institute of the Mathematical Problems of BiologyRussian Academy of SciencesPushchinoRussia

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