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Molecular Insights of 5-Hydroxymethylfurfural in a Mixture of Ionic Liquids and Alkylated Phenolic Solvents. | LitMetric

This paper presents all-atom molecular dynamics to understand the separation behavior of 5-hydroxymethylfurfural (5-HMF) from 1-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF] using alkylated phenols as extractants. We have utilized four solvents such as 4-methyl phenol (4-MP), 4-ethyl phenol (4-EP), 4-propyl phenol (4-PP), and 4-butyl phenol (4-BP). We perform structural, dynamic, and rigorous thermodynamic analyses of 5-HMF in the mixture of ILs and solvents. The [BMIM][BF] show a strong interaction with phenols. The self-diffusion coefficient of 5-HMF shows a 3-fold increase with a decrease in the methyl group on the phenol. The solvation-free energy (ΔG) of 5-HMF shows favorably in phenols. On the other hand, the transfer free energy (ΔG) of 5-HMF presents favorable from ILs to phenols. The partition coefficient (log P) values show favorability for separation of 5-HMF using phenols. Overall, the molecular level analysis provides the role of the alkyl group effect on the phenols for extracting 5-HMF from the ILs.

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http://dx.doi.org/10.1002/cphc.202400437DOI Listing

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