The multiscale solvation effect on the reactivity of β-O-4 of lignin dimers in deep eutectic solvents

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4 Scopus citations


Deep eutectic solvents (DESs) emerge as a medium to enhance the depolymerization of lignin. One critical question is how the solvation of lignin in DESs may affect the reactivity of lignin. To shed light on this question, we investigate the solvation of four lignin dimers in three DES solutions using molecular dynamics simulations and quantum mechanical calculations. The four lignin dimers are composed of guaiacyl and syringyl units and are used as the models for lignin. The three DES solutions are composed of choline, Cl- and three acids: lactic acid, levulinic acid and oxalic acid. We investigate the preferential accumulation of individual DES components in the solvation shells and the exposure area and electrostatic potential of the β-O-4 linkage of the four lignin dimers in the three DESs. The results show that DESs could influence the affinity and nucleophilicity of the β-O-4 linkage through three effects: (1) forming a charged solvation shell, (2) varying the exposure of the β-O-4 linkage and (3) adjusting the electrostatic potential of the β-O-4 linkage. Our simulations indicate a comprehensive and multiscale effect of DESs on lignin decomposition. This journal is

Original languageEnglish
Pages (from-to)25699-25705
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number45
StatePublished - Dec 7 2021

Bibliographical note

Funding Information:
Qi Qiao and Qing Shao acknowledge the support from the Startup Funds of the University of Kentucky. Jian Shi acknowledges the support from the National Science Foundation under Cooperative Agreement No. 1632854 and the National Institute of Food and Agriculture, U.S. Department of Agriculture, Sustainability Challenge Area grant under accession number 1015068. We would like to thank the University of Kentucky Center for Computational Sciences and Information Technology Services Research Computing for their support and use of the Lipscomb Compute Cluster and associated research computing resources.

Publisher Copyright:
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ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry


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