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| Study of the dissolution behavior of cellulose in choline chloride/urea based on molecular dynamicsQin Xingtian1,2, Hu Dianhe1,2, Qin Liming1,2, Wu Chaojun*1,2, Chen Yehong*1,2 |
| 投稿时间：2024-12-03 修订日期：2025-03-03 |
| DOI： |
| Key Words:cellulose hydrogen bonding eutectic solvent molecular kinetics choline chloride urea |
| Fund Project:山东省自然科学基金面上项目 （No. ZR2023MC130) |
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| 摘要点击次数: 16 |
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| Abstract:For the purpose of environmental protection and sustainable development, the degradation and high-value utilization of plant waste have become a hot topic in research. In this paper, the interaction between the eutectic solvent (DES): choline chloride-urea (ChCl-U) system and cellulose crystalline fibers was studied by simulation method, in order to explore its kinetic behavior on the crystalline region of cellulose. The process and law of hydrogen bonding between and within the chain of cellulose molecules in the solvent system were explored by 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 (ChCl-U) system destroyed the original hydrogen bond network structure between cellulose in cellulose crystals, and the cellulose crystal form was dissolved to a certain extent, in which urea played a major role, and the destruction of hydrogen bonds in the chain was greater than that of the int |
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