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Cooperativity in Molecular Dynamics Structural Models and the Dielectric Spectra of 1,2-Ethanediol

  • Structure of Matter and Quantum Chemistry
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Abstract

Linear relationships are established between the experimental equilibrium correlation factor and the molecular dynamics (MD) mean 〈cos ϕ〉 value of the О–Н···О bond angle and the longitudinal component of the unit vector of the mean statistical dipole moment of the cluster in liquid 1,2-ethanediol (12ED). The achievements of modern MD models in describing the experimental dispersion of the permittivity of 12ED by both continuous and discrete relaxation time spectra are analyzed. The advantage computer MD experiments have over dielectric spectroscopy for calculating relaxation time and determining the molecular diffusion mechanisms of the rearrangement of the network 12ED structure, which is more complex than water, is demonstrated.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, Moscow, 119991, Russia

    T. M. Usacheva

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  1. T. M. Usacheva
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Correspondence to T. M. Usacheva.

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Original Russian Text © T.M. Usacheva, 2018, published in Zhurnal Fizicheskoi Khimii, 2018, Vol. 92, No. 5, pp. 760–769.

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Usacheva, T.M. Cooperativity in Molecular Dynamics Structural Models and the Dielectric Spectra of 1,2-Ethanediol. Russ. J. Phys. Chem. 92, 933–942 (2018). https://doi.org/10.1134/S0036024418050333

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  • DOI: https://doi.org/10.1134/S0036024418050333

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