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Complementary Organization of the Structure of Water

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Abstract

The structural properties of water are determined by Monte Carlo simulation using the SPC and SPC/E intermolecular interaction potentials. The structural correlations are considered at distances of up to 8-10 Å. The functions gOO(R), gOH(R), and gHH(R) have been obtained along with the partial functions corresponding to different local densities of environment and coordination numbers of water molecules. An analytical procedure has been developed to determine the spatial distribution of particles; the total and partial g(α ,β) functions are determined for layers within Rmin R Rmax corresponding to different coordination spheres of water molecules. A structural model of water is suggested, in which the partial dissociation of the 3D net involves the formation of configurations complementary to the tetrahedral configurations of water. The model is supported by the results of computer simulation.

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Lyashchenko, A.K., Dunyashev, V.S. Complementary Organization of the Structure of Water. Journal of Structural Chemistry 44, 836–845 (2003). https://doi.org/10.1023/B:JORY.0000029822.94836.67

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  • DOI: https://doi.org/10.1023/B:JORY.0000029822.94836.67

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