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• W3198923869 abstract "• Diffusivity enhancement corresponds to the change of the ion coordination number. • Ion size relative to the surrounding atoms is a good predictor of coordination number. • Ion size relative to the surrounding atoms may predict diffusivity enhancement. • Ion diffusivity maxima are found for relative ion size of 0.4 and 0.75. Theoretical description of ion diffusion in organic liquids is challenging due to the solvation effects and complexity of organic molecules. This article presents a universal model for the prediction of the ion diffusivity enhancement in organic liquids. This model is based on the interplay between ion diffusivity and ion coordination number. Ion coordination number increases with the increase of the ion size. This increase has a form of a staircase like function composed of horizontal parts and vertical jumps. Ion diffusivity maxima are observed for the ion sizes that correspond to the significant increase of the ion coordination number. A theoretical model is derived for a quantitative description of this effect. This model requires two parameters: ion radius and radius of an atom that binds a molecule to the ion. Results are found to be in a good agreement with molecular dynamics simulations of ions in acetonitrile, dimethyl carbonate and water. Good agreement with available experimental data is also observed." @default.
• W3198923869 created "2021-09-27" @default.
• W3198923869 creator A5082748573 @default.
• W3198923869 date "2021-12-01" @default.
• W3198923869 modified "2023-09-30" @default.
• W3198923869 title "Effect of divalent ion coordination on ion diffusion in organic liquids" @default.
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• W3198923869 doi "https://doi.org/10.1016/j.molliq.2021.117647" @default.
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