Properties of aqueous 1,4-dioxane solution via molecular dynamics

I Bakulin and N Kondratyuk and A Lankin and G Norman, JOURNAL OF CHEMICAL PHYSICS, 155, 154501 (2021).

DOI: 10.1063/5.0059337

Polyethers are promising compounds for the creation of electrochemical energy storage systems. The molecular dynamics method can facilitate the search of compounds that have the most potential. However, the application of this method requires verification of the force fields. We perform molecular dynamics calculations of the physical properties of the aqueous 1,4-dioxane solution (density, enthalpy of mixing, and viscosity) and compare them to the available experimental data. In addition, we confirm the idea that the solution structure depends on the dioxane molar fraction, proposed in the experiment of Takamuku et al. J. Mol. Liq. 83(1-3), 163-177 (1999). The hydrogen bonds between dioxane and water are analyzed. The correlation between the excess viscosity and enthalpy of mixing is demonstrated.

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