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Properties of aqueous 1,4-dioxane solution via molecular dynamics
Journal of Chemical Physics. 2021. No. 155. Article 154501.
Polyethers are promising compounds for creation of electrochemical energy storage systems. Molecular dynamics method can facilitate the search of such compounds which have the most potential. However, 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, viscosity), and compare them to the available experimental data. Also, we confirm the idea that the solution structure depends on the dioxane molar fraction, proposed in the experiment [Takamuku et al. // J. Mol. Liq. 1999. V. 83(1-3). P. 163-177]. The hydrogen bonds between dioxane and water are analyzed. The correlation between the excess viscosity and enthalpy of mixing is demonstrated.
Keywords: жидкостивязкостьсуперкомпьютерное моделированиетермодинамические функцииshear viscositySupercomputer modelingThermodynamics, Thermodynamic parameters of real gases, liquids and their mixtures, Equation of state for real gases and liquids molecular dynamicsклассическая молекулярная динамика
Publication based on the results of:
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