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Updated: Jan 13, 2026

Pretreatment of Lignocellulosic Biomass with Low-cost Ionic Liquids
Published on: August 10, 2016
Molecular dynamics and quantum chemical insights into cellulose dissolution in novel superbase-derived ionic liquid /
Yuhui Ci1, Lv Dong2, Yunqian Ma3
1State Key Laboratory of Bio-based Fiber Materials, Zhejiang Sci-Tech University, Hangzhou, 310018, PR China.
Abstract:
Superbase-derived ionic liquids (1,8-diazabicyclo (5.4.0) undec-7-ene levulinate, [DBUH]Lev) combined with organic solvents have been recently developed into efficient and sustainable solvents for cellulose dissolution. However, the mechanisms behind the enhanced cellulose dissolution achieved by this solvent remain unclear. This study aims to elucidate the molecular-level mechanisms by which [DBUH]Lev and its composite systems with organic solvents enhance cellulose dissolution. The results revealed that the cosolvents significantly enhanced cellulose dissolution efficiency, with DMSO exhibiting the highest performance. DMSO significantly facilitates the disruption of the cellulose crystalline structure when combined with [DBUH]Lev, thereby enhancing chain separation and overall solubility. Meanwhile, DMSO strengthened the hydrogen bonds between anions and cellulose, which regulated the solvent microenvironment and promoted the formation of compact ion cluster. The hydrogen bonding interactions, primarily driven by electrostatic attraction between anions and cellulose hydroxy groups, were identified as the main driving force for dissolution. Moreover, the cosolvent indirectly enhanced solubility, promoted molecular diffusion of the ionic liquid, and reduced system viscosity. This study elucidates the microscopic mechanisms by which organic cosolvents influence cellulose dissolution and provides theoretical guidance for the development of new, efficient cellulose-solvent systems.
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