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