<br/>Deep eutectic solvents (DESs) emerge as a medium to enhance the depolymerization of lignin. One critical question is how the solvation of lignin in DES 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 used as the model for lignin. The three DES solutions are composed of choline, Cl<sup>-</sup> 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 exporsure area and electrostatic potential of β-O-4 linkage of four lignin dimers in the three DESs. The results show that DES could influence the affinity and nucleophilicity of β-O-4 linkage through three effects: (1) forming a charged solvation shell, (2) varying exposure of β-O-4 linkage and (3) adjusting the electrostatic potential of β-O-4 linkage. Our simulations indicate a comprehensive and multiscale effect of DESs on lignin decomposition.

Multiscale solvation effect on reactivity of β-O-4 of lignin dimers in ceep eutectic solvents

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