Journal
BIORESOURCE TECHNOLOGY
Volume 363, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.biortech.2022.127887
Keywords
Lignin; Deep eutectic solvent; Molecular dynamics; Density functional theory
Funding
- National Natural Science Foundation of China [22008133]
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This paper investigates the fractionation of lignin using ternary deep eutectic solvents (DES) with different polyols. The results show that ChCl-EG-PTSA DES exhibits the highest degradability towards lignin, with a high total interaction energy and number of hydrogen bonds. ChCl plays a dominant role in lignin fractionation and forms hydrogen bonds with γ-OH, while the polyols prefer to form hydrogen bonds with α-OH. The addition of PTSA disrupts the stacking interactions between lignin molecules and enhances the interaction between DES and lignin.
This paper investigated the fractionation of lignin by ternary DES of different polyols using simulation calcu-lation. ChCl-EG-PTSA showed the highest degradability of lignin with the absolute value of total interaction energy of-8023.80 kJ/mol, and the total number of hydrogen bonds was 91.4. The highest degradability was observed for ChCl:EG: PTSA = 2:4:1. The results show that CL- plays a dominant role in lignin fractionation and readily forms hydrogen bonds with gamma-OH. The difference is that the polyol preferred to form hydrogen bonds with alpha-OH in lignin. The addition of PTSA provided protons to the original system. It formed a new 7C-7C stacking interaction with the lignin benzene ring, which destroyed the 7C-7C stacking interaction between the original lignin. And increased the interaction of DES on lignin from-39.73 kcal/mol to-58.15 kcal/mol based on DFT.
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