Investigation for Enhancement of 5-hydroxymethylfurfural extraction into 2, 5-furandicarboxylic acid: an Ab initio study

Abstract

Furandicarboxylic acid (FDCA) is recognized as a valuable product of hydroxymethylfurfural (HMF) derived from cellulosic materials that could find future bioplastic application if a feasible separation process is developed. To find a commercially available solvent that can selectivity separate FDCA and HMF as well as the downstream process was supported by Py-GC-MS experiments with density functional theory (DFT). Evaluation of the sigma potential and sigma surface analysis showed that benzene and ethyl acetate have better extraction and selectivity of HMF, whereas FDCA indicated ideal behavior in DMF and DMSO solvents, where the hydrophobicity is changed by improving the hydrogen-bonding interaction between them. The up-down selection of classes of solvents based on the experimental data found by GC-MS revealed that polar molecular solvents (ethanol-water) are more compatible with carboxylic acids and alcohol compounds, while n-hexane is a desirable solvent for phenolic compounds. It is discovered that levoglucosan retains a significant fraction of water compared to other solvents that need to be considered for further economic and environmental analyses under the multifaceted framework of biomass-derived products.