Molecular Insights of 5‐Hydroxymethylfurfural in a Mixture of Ionic Liquids and Alkylated Phenolic Solvents

Abstract This paper presents all‐atom molecular dynamics to understand the separation behavior of 5‐hydroxymethylfurfural (5‐HMF) from 1‐butyl‐3‐methylimidazolium tetrafluoroborate [BMIM]+[BF4]− 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]+[BF4]− 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 (ΔGsolvation) of 5‐HMF shows favorably in phenols. On the other hand, the transfer free energy (ΔGtransfer) 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.