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A theoretical study for isopiestic equilibrium mixtures of ionic liquid 1 + ionic liquid 2 + water systems

Shokri, Sahar ; Sadeghi, Rahmat ; Ebrahimi, Sadollah

Journal of molecular liquids, 2021-04, Vol.328, p.115280, Article 115280 [Periódico revisado por pares]

Elsevier B.V

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  • Título:
    A theoretical study for isopiestic equilibrium mixtures of ionic liquid 1 + ionic liquid 2 + water systems
  • Autor: Shokri, Sahar ; Sadeghi, Rahmat ; Ebrahimi, Sadollah
  • Assuntos: Ionic liquid ; Isopiestic ; Soluting effect ; Zdanovskii−stokes−Robinson rule
  • É parte de: Journal of molecular liquids, 2021-04, Vol.328, p.115280, Article 115280
  • Descrição: In the present study, molecular dynamics simulation studies have been carried out on some ternary mixtures of ionic liquid 1 + ionic liquid 2 + water systems which are in isopiestic equilibrium to describe the microstructure and dynamic properties of the investigated isopiestic systems. [C4MIM]Br + [C4MIM]Cl + H2O and [C4MIM]Cl + [C4MIM]I + H2O systems along with their corresponding binary aqueous solutions were selected to investigate the effect of anion on the behavior of the systems and in order to investigate the effect of cation, [C2MIM]Br + [C6MIM]Br + H2O system and their corresponding binary aqueous solutions were selected. It was found that, the densities calculated by the simulation method are well-agreed with the experimental data. Moreover, the radial distribution functions, combined distribution functions and spatial distribution functions were also calculated and the obtained results showed that the soluting-effect in the investigated solutions as well as the degree of hydrophobicity of ionic liquids were in agreement with those obtained experimentally. Finally, the hydrogen bond strength and interactions of various parts of the ionic liquids with each other and with water molecules were investigated and discussed in details. [Display omitted] •MD simulation on some isopiestic equilibrium mixtures of IL1 + IL2 + water systems.•Microstructure and dynamic properties of the systems were studied by MD simulation.•Simulated densities were well-agreed with the experimental data.•Simulated soluting-effect and hydrophobicity were in agreement with experiment.
  • Editor: Elsevier B.V
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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