Theoretical and Experimental studies of chitin nanocrystals treated with ionic liquid or deep eutectic solvent to afford nanochitosan sheets

Journal of Molecular Liquids(2023)

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摘要
•IL pretreatment was able to break partially the crystal leading to the formation of nanochitosan sheets.•DES-pretreatment was neither able to break the crystal nor to disturb the intra- and intermolecular hydrogen bonds.•Deacetylation reaction performed on IL-pretreated chitin nanocrystals was the strongest.•Combination of H-bonding capability and strong electrostatics in IL is mandatory for efficient chitin dissociation in silico.
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关键词
Chitin nanocrystals,Ionic liquid,Deep eutectic solvent,Deacetylation reaction,Molecular dynamics,Intermolecular interactions
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