中国造纸2025，Vol.44Issue(7)：24-32,9.DOI:10.11980/j.issn.0254-508X.2025.07.003
基于分子动力学的纤维素在氯化胆碱/尿素中的溶解行为模拟研究
Simulation Study of Dissolution Behavior of Cellulose in Choline Chloride/Urea Based on Molecular Dynamics
摘要
Abstract
In this paper,the interaction between choline chloride/urea deep eutectic solvent(DES)system and cellulose crystalline fibers was studied by simulation method,in order to explore its kinetic behavior on the crystalline region of cellulose.The changing process and regularity of intermolecular hydrogen bonds and intramolecular hydrogen bonds of cellulose in the DES system were investigated through the simulation.Cellulose Builder was used to model cellulose and the dissolution kinetics were simulated under Gromacs software.The results showed that the choline chloride/urea DES system destroyed the original hydrogen bond network structure between cellulose fibers in cellu-lose crystal region,and the cellulose crystal region had a certain degree of dissolution,in which urea played a major role,and the destruc-tion of intrachain hydrogen bonds was greater than that of the interchain hydrogen bonds.The intramolecular hydrogen bond O2-H---O6 de-creased by 2.7 percentage points,the overall decrease of intramolecular hydrogen bond O3-H---O5 was 0.8 percentage points,while the overall decrease of the intermolecular hydrogen bond O6-H---O3 was 0.6 percentage points.The destruction of hydrogen bonds mainly oc-curred on the hydroxyl group on the surface of cellulose.The reconstructed hydrogen bonding network eventually stabilized,resulting in a stable cellulose inclusion structure.关键词
纤维素/低共熔溶剂/分子动力学/氯化胆碱/尿素Key words
cellulose/deep eutectic solvent/molecular kinetics/choline chloride/urea分类
轻工纺织引用本文复制引用
覃星添,胡殿赫,秦利明,吴朝军,陈业红..基于分子动力学的纤维素在氯化胆碱/尿素中的溶解行为模拟研究[J].中国造纸,2025,44(7):24-32,9.基金项目
2024年山东省自然科学基金面上项目(ZR2023MC130) （ZR2023MC130）
齐鲁工业大学2023年重点教学研究项目(QL2023ZD03) （QL2023ZD03）
齐鲁工业大学2023、2024年研究生教育教学改革项目(YJG23ZD003). （YJG23ZD003）
