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Effect of Cation Structure in Quinolinium-Based Ionic Liquids on the Solubility in Aromatic Sulfur Compounds or Heptane: Thermodynamic Study on Phase Diagrams.

ABSTRACT: Experimental and theoretical studies on thermodynamic properties of quinolinium-based ionic liquids (ILs) based on bis(trifluoromethylsulfonyl)imide anion (namely N-butyl-quinoloinium bis(trifluoromethylsulfonyl)imide, [BQuin][NTf₂], N-hexylquinoloinium bis(trifluoromethyl-sulfonyl)imide, [HQuin][NTf₂], and N-octylquinoloinium bis(trifluoromethyl-sulfonyl)imide, [OQuin][NTf₂]) with aromatic sulfur compounds and heptane, as a model compound of fuel were examined in order to assess the applicability of the studied ionic liquids for desulfurization of fuels. With this aim, the temperature-composition phase diagrams of 13 binary mixtures composed of organic sulfur compounds (thiophene, benzothiophene, or 2-methylthiophene) or heptane and ionic liquid (IL) were investigated at ambient pressure. A dynamic method was used to determine the (solid-liquid) equilibrium phase diagrams in binary systems over a wide composition range and temperature range from T = 255.15 to 365.15 K up to the fusion temperature of ILs. The immiscibility gap with an upper critical solution temperature (UCST) was observed for each binary system under study. The influence of the alkane chain length of the substituent on the IL cation and of the sulfur compounds (the aromaticity of the solvent) was described. The experimental (solid + liquid) phase equilibrium dataset were successfully correlated using the well-known NRTL equation.

SUBMITTER: Krolikowska M

PROVIDER: S-EPMC7731319 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Effect of Cation Structure in Quinolinium-Based Ionic Liquids on the Solubility in Aromatic Sulfur Compounds or Heptane: Thermodynamic Study on Phase Diagrams.

Królikowska Marta M Królikowski Marek M Domańska Urszula U

Molecules (Basel, Switzerland) 20201202 23

Experimental and theoretical studies on thermodynamic properties of quinolinium-based ionic liquids (ILs) based on bis(trifluoromethylsulfonyl)imide anion (namely N-butyl-quinoloinium bis(trifluoromethylsulfonyl)imide, [BQuin][NTf2], N-hexylquinoloinium bis(trifluoromethyl-sulfonyl)imide, [HQuin][NTf2], and N-octylquinoloinium bis(trifluoromethyl-sulfonyl)imide, [OQuin][NTf2]) with aromatic sulfur compounds and heptane, as a model compound of ...[more]

PMID: 33276551

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Project description:A comprehensive study on the phase behaviour of two sets of ionic liquids (ILs) and their interactions with water is here presented through combining experimental and theoretical approaches. The impact of the alkyl side chain length and the cation symmetry on the water solubility in the asymmetric [C N-1C1im][NTf2] and symmetric [C N-1C N-1im][NTf2] series of ILs (N up to 22), from 288.15 K to 318.15 K and at atmospheric pressure, was studied. The experimental data reveal that the solubility of water in ILs with an asymmetric cation is higher than in those with the symmetric isomer. Several trend shifts on the water solubility as a function of the alkyl side chain length were identified, namely at [C6C1im][NTf2] for asymmetric ILs and at [C4C4im][NTf2] and [C7C7im][NTf2] for the symmetric ILs. To complement the experimental data and to further investigate the molecular-level mechanisms behind the dissolution process, Density Functional Theory calculations, using the Conductor-like Screening Model for Real Solvents (COSMO-RS) and the Electrostatic potential-derived CHelpG, were performed. The COSMO-RS model is able to qualitatively predict water solubility as function of temperature and alkyl chain lengths of both symmetric and asymmetric cations. Furthermore, the model is also capable to predict the somewhat higher water solubility in the asymmetric cation, as well as the trend shift as function of alkyl chain lengths experimentally observed. Both COSMO-RS and the electrostatic potential-derived CHelpG show that the interactions of water and the IL cation take place on the IL polar region, namely on the aromatic head and adjacent methylene groups what explains the differences in water solubility observed for cations with different chain lengths. Furthermore, the CHelpG calculations for the isolated cations in the gas phase indicates that the trend shift of water solubility as function of alkyl chain lengths and the difference of water solubility in symmetric may also result from the partial positive charge distribution/contribution of the cation.

Dataset Information

Effect of Cation Structure in Quinolinium-Based Ionic Liquids on the Solubility in Aromatic Sulfur Compounds or Heptane: Thermodynamic Study on Phase Diagrams.

Publications

Effect of Cation Structure in Quinolinium-Based Ionic Liquids on the Solubility in Aromatic Sulfur Compounds or Heptane: Thermodynamic Study on Phase Diagrams.

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