Activation energies of water molecular dynamics and Stokes-Einstein equation

Alexander Kholmanskiy

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arXiv · 2003.05378

Activation energies of water molecular dynamics and Stokes-Einstein equation

Alexander Kholmanskiy

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Abstract

An analysis of the values and signs of the activation energies of temperature dependences (TDs) of the self-diffusion coefficient (D) and dynamic viscosity ({\eta}) in the range from 0 {\deg}C to 100 {\deg}C confirmed that the molecular dynamics of water is based on the synergism of endo and exo reactions of rearrangement of hydrogen bonds in the supramolecular structure water. The ratio of linear approximation coefficients TD of the complex characteristic D{\eta} before and after 25 {\deg}C correlates with the ratio of cluster sizes prevailing in the water structure in these temperature ranges. This result is consistent with the Stokes-Einstein equation and the hypothesis that the decomposition of hexagonal ice-like clusters is completed in the vicinity of 25 {\deg}C. A reliable approximation of the TD complex D{\eta} by a bimodal function of type Texp (E/RT) was used to refine the Stokes-Einstein equation.

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Alexander Kholmanskiy. 2020-03-11. Activation energies of water molecular dynamics and Stokes-Einstein equation. https://arxiv.org/abs/2003.05378

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