乙二醇促进低共熔溶剂提取木质素高效解聚与抗缩合机理的研究

朱忆魁; 廖建明; 李龙; 李军; 陈晓彬

朱忆魁,廖建明,李龙,李军,陈晓彬.乙二醇促进低共熔溶剂提取木质素高效解聚与抗缩合机理的研究[J].中国造纸,2026,45(10):41-49

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乙二醇促进低共熔溶剂提取木质素高效解聚与抗缩合机理的研究

Study on the Mechanism of Ethylene Glycol Promoting Efficient Depolymerization and Anti-condensation of Lignin Extracted via Deep Eutectic Solvents

收稿日期：2026-02-06 修订日期：2026-04-13

DOI：10.11980/j.issn.0254-508X.2026.10.006

关键词: 木质素低共熔溶剂分子模拟

Key Words:lignin deep eutectic solvents molecular simulation

基金项目:

作者	单位	邮编
朱忆魁^*	1华南理工大学轻工科学与工程学院,广东广州,510640 2杭州纸友科技有限公司,浙江杭州,310000	310000
廖建明	3衢州学院化学与材料工程学院,浙江衢州,324000	324000
李龙	4中国中轻国际工程有限公司,北京,100026	100026
李军	1华南理工大学轻工科学与工程学院,广东广州,510640	510640
陈晓彬^*	3衢州学院化学与材料工程学院,浙江衢州,324000	324000

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摘要:为明确乙二醇（EG）在低共熔溶剂（DES）体系中促进木质素解聚及再缩合的微观机理，本研究采用氯化胆碱-对甲基苯磺酸-乙二醇（ChCl-PTSA-EG）体系溶解再生蔗渣木质素，结合微观形貌和化学结构表征，系统探究了EG对该三元DES体系提取木质素的调控作用，并利用全原子分子动力学模拟构建了“木质素-DES”溶剂化模型，从原子维度探究了EG的抗缩合机制。结果表明，ChCl-PTSA-EG三元DES体系实现了木质素的高效解聚，引入EG后DES再生木质素分散性良好，且具有较低分子质量（M_w=2 362 g/mol）和较高β-O-4键相对含量。EG在DES体系中不仅起到物理降黏作用，更作为关键亲核试剂竞争性进攻木质素解聚产生的苄基碳正离子，从而抑制木质素缩合反应。此外，分子动力学模拟揭示，EG通过重构溶剂氢键网络并在木质素表面构建致密的溶剂化壳层，实现对木质素碎片的物理隔离，并改善传质效率。

Abstract:To elucidate the microscopic mechanism by which ethylene glycol (EG) promots lignin depolymerization and recondensation in deep eutectic solvent (DES) systems, this study employed a choline chloride-p-toluenesulfonic acid-ethylene glycol (ChCl-PTSA-EG) system to dissolve and regenerate sugarcane bagasse lignin. By combining micromorphological and chemical structural characterization, the regulatory effect of EG on lignin extraction in this ternary DES system was systematically investigated. Moreover, all-atom molecular dynamics simulations were performed to construct a “lignin-DES” solvation model, enabling atomic-level exploration of the anti-condensation mechanism of EG. The results demonstrated that the ChCl-PTSA-EG ternary DES system achieved efficient lignin depolymerization. After the introduction of EG, the DES-regenerated lignin exhibited good dispersion, a relatively low molecular weight (M_w=2 362 g/mol), and a relatively high content of β-O-4 linkages. In the DES system, EG not only acted as a physical viscosity reducer but also served as a key nucleophile that competitively attacked the benzyl carbocations generated during lignin depolymerization, thereby suppressing lignin condensation. Furthermore, molecular dynamics simulations revealed that EG reconstructed the solvent hydrogen-bonding network and formed a dense solvation shell on the lignin surface, thereby physically isolating lignin fragments and improving mass transfer efficiency.

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