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<p>This study investigates the molecular interactions of ionic liquid, namely 1-ethyl-3-methylimidazolium methyl sulfate i.e. [EMIm][MeSO<sub>4</sub>] in aqueous and aqueous LiCl solutions over the temperature range 288.15–318.15&#xa0;K for potential application in absorption refrigeration systems. To get an understanding of the strength and extent of solute–solvent interactions in the analyzed systems, further apparent and limiting apparent molar volumetric parameters for studied systems were derived from density (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\rho\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>ρ</mi> </math></EquationSource> </InlineEquation>) data which reveal strong solute–solvents interactions. The positive Hepler’s constant values indicating the structure-making behavior of [EMIm][MeSO<sub>4</sub>] in the studied systems. Transfer volume (<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(\Delta_{{{\text{tr}}}} V_{\phi }^{0}\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi mathvariant="normal">Δ</mi> <mtext>tr</mtext> </msub> <msubsup> <mi>V</mi> <mrow> <mi>ϕ</mi> </mrow> <mn>0</mn> </msubsup> </mrow> </math></EquationSource> </InlineEquation>) of [EMIm][MeSO<sub>4</sub>] from aqueous-to-aqueous LiCl solutions has been obtained. Furthermore, thermal analysis of [EMIm][MeSO<sub>4</sub>] under nitrogen atmosphere was performed, and several non-isothermal kinetic parameters were obtained using the Coats–Redfern (CR) method along with the Šesták and Berggren linear model-fitting method. DFT-based optimization and energetic analysis of [EMIm][MeSO<sub>4</sub>]-[Li(H<sub>2</sub>O)n]<sup>+</sup>-Cl<sup>−</sup> complexes using Gaussian provided molecular-level insights into the intermolecular interactions. These findings support the use of IL–salt aqueous mixtures in energy-efficient cooling technologies.</p> Graphical Abstract <p></p>

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Thermolysis, thermodynamic and kinetics analysis of [EMIm][MeSO4] and molecular interaction study of [EMIm][MeSO4] in 0.05/0.10 mol·kg−1 aqueous LiCl solutions at different temperatures through volumetric and computational analysis

  • 期刊论文

  • 发表日期：

    2025年10月11日

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  • Ankita S. Chandak,
  • Ratiram G. Chaudhary,
  • Sangesh P. Zodape

摘要

This study investigates the molecular interactions of ionic liquid, namely 1-ethyl-3-methylimidazolium methyl sulfate i.e. [EMIm][MeSO4] in aqueous and aqueous LiCl solutions over the temperature range 288.15–318.15 K for potential application in absorption refrigeration systems. To get an understanding of the strength and extent of solute–solvent interactions in the analyzed systems, further apparent and limiting apparent molar volumetric parameters for studied systems were derived from density ( \(\rho\) ρ ) data which reveal strong solute–solvents interactions. The positive Hepler’s constant values indicating the structure-making behavior of [EMIm][MeSO4] in the studied systems. Transfer volume ( \(\Delta_{{{\text{tr}}}} V_{\phi }^{0}\) Δ tr V ϕ 0 ) of [EMIm][MeSO4] from aqueous-to-aqueous LiCl solutions has been obtained. Furthermore, thermal analysis of [EMIm][MeSO4] under nitrogen atmosphere was performed, and several non-isothermal kinetic parameters were obtained using the Coats–Redfern (CR) method along with the Šesták and Berggren linear model-fitting method. DFT-based optimization and energetic analysis of [EMIm][MeSO4]-[Li(H2O)n]+-Cl− complexes using Gaussian provided molecular-level insights into the intermolecular interactions. These findings support the use of IL–salt aqueous mixtures in energy-efficient cooling technologies.

Graphical Abstract