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

Literature Information

Publication Date 2021-10-27
DOI 10.1039/D1CP04342K
Impact Factor 3.676
Authors

Qi Qiao, Jian Shi, Qing Shao


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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