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<p>This study achieved valorization of furfural residue through lignin extraction using deep eutectic solvents (DES). The process was optimized by orthogonal experiments, yielding up to 19.16% of lignin with a low molecular weight (879&#xa0;g/mol) and polydispersity index (PDI = 1.32). The parameter hierarchy was determined as extraction temperature &gt; solid to liquid ratio &gt; the types of hydrogen bond donor (HBD) &gt; the molar ratio of hydrogen bond acceptor (HBA) to HBD &gt; extraction time. Molecular dynamics (MD) simulations further revealed that temperature was the predominant factor governing hydrogen bond (H-bond) reorganization between DES and lignin. Temperature, HBD type, and the molar ratio of HBA/HBD were all found to modulate the strength of DES-Lignin H-bonds. MD simulations confirmed the hierarchy of H-bond regulatory effects as temperature &gt; the types of HBD &gt; the molar ratio of HBA/HBD. This confirms the consistency between experimental and simulated results. Elevated temperature significantly shortened H-bond distance between DES and lignin from 2.33 to 1.91&#xa0;Å, enhanced H-bond strength and increased the molecular diffusion coefficient (from 0.64 Å<sup>2</sup>/ps to 0.90 Å<sup>2</sup>/ps). The synergistic effect of these effects facilitates the dissolution of lignin. The type of HBD directly influenced the binding energy (BDE) between DES and lignin, the BDE trend showed BDE<sub>ChCl-Gly-Lignin</sub> &lt; BDE<sub>ChCl-Eg-Lignin</sub> &lt; BDE<sub>ChCl-Ac-Lignin</sub>. This study establishes a rational design framework for DES systems, emphasizing the prioritization of regulating competitive molecular interactions over the pursuit of dissolution capacity alone.</p> Graphical abstract <p></p>

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Experimental optimization and theoretical analysis of lignin extraction from furfural residue by deep eutectic solvent method

  • 期刊论文

  • 发表日期：

    2026年2月5日

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  • Min Wang,
  • Yanxia Wang,
  • Qing Li,
  • Wei Liu,
  • Lingmin Sun,
  • Jiangshan Zhao,
  • Tengfei Guo,
  • Weiwei Li,
  • Xihao Yu,
  • Guiming Chen,
  • Zhigang Wang

摘要

This study achieved valorization of furfural residue through lignin extraction using deep eutectic solvents (DES). The process was optimized by orthogonal experiments, yielding up to 19.16% of lignin with a low molecular weight (879 g/mol) and polydispersity index (PDI = 1.32). The parameter hierarchy was determined as extraction temperature > solid to liquid ratio > the types of hydrogen bond donor (HBD) > the molar ratio of hydrogen bond acceptor (HBA) to HBD > extraction time. Molecular dynamics (MD) simulations further revealed that temperature was the predominant factor governing hydrogen bond (H-bond) reorganization between DES and lignin. Temperature, HBD type, and the molar ratio of HBA/HBD were all found to modulate the strength of DES-Lignin H-bonds. MD simulations confirmed the hierarchy of H-bond regulatory effects as temperature > the types of HBD > the molar ratio of HBA/HBD. This confirms the consistency between experimental and simulated results. Elevated temperature significantly shortened H-bond distance between DES and lignin from 2.33 to 1.91 Å, enhanced H-bond strength and increased the molecular diffusion coefficient (from 0.64 Å2/ps to 0.90 Å2/ps). The synergistic effect of these effects facilitates the dissolution of lignin. The type of HBD directly influenced the binding energy (BDE) between DES and lignin, the BDE trend showed BDEChCl-Gly-Lignin < BDEChCl-Eg-Lignin < BDEChCl-Ac-Lignin. This study establishes a rational design framework for DES systems, emphasizing the prioritization of regulating competitive molecular interactions over the pursuit of dissolution capacity alone.

Graphical abstract