Deep eutectic solvents: A green and efficient approach for biomass fractionation and delignification with industrial potential

Deep eutectic solvents (DESs) represent a new generation of environmentally friendly solvents that show great promise for sustainable lignocellulosic biomass separation. The article presents an original assessment of DES formulations through advanced computational modeling and molecular dynamics (MD) simulations, which reveal essential mechanistic details that previous reviews have not fully explored. This work reviews MD simulations, DFT, and ML methods to study detailed hydrogen-bonding systems and proton-catalytic and ionic interactions between DESs and biomass components, which leads to their high selectivity for lignin and hemicellulose extraction. The review establishes a fundamental understanding of DESs by studying their chemical makeup and physical characteristics, and experimental results when processing different biomass materials. The review combines molecular-level findings with process optimization methods, economic assessments, and sustainability impact evaluations. The review establishes a complete understanding by connecting atomic-scale interactions to industrial-scale applications through computational modeling, which enables the creation of optimized DES-based biorefinery systems.