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| Simulation Study of Dissolution Behavior of Cellulose in Choline Chloride/Urea Based on Molecular Dynamics |
| Received:December 03, 2024 Revised:March 03, 2025 |
| DOI：10.11980/j.issn.0254-508X.2025.07.003 |
| Key Words:cellulose deep eutectic solvent molecular kinetics choline chloride urea |
| Fund Project:2024年山东省自然科学基金面上项目（ZR2023MC130）；齐鲁工业大学2023年重点教学研究项目（QL2023ZD03）；齐鲁工业大学2023、2024年研究生教育教学改革项目（YJG23ZD003）。 |
| Author Name | Affiliation | Postcode | | QIN Xingtian* | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353
Faculty of Light Industry, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353 | 250353 | | HU Dianhe | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353
Faculty of Light Industry, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353 | 250353 | | QIN Liming | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353
Faculty of Light Industry, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353 | 250353 | | WU Chaojun* | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353
Faculty of Light Industry, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353 | 250353 | | CHEN Yehong | State Key Lab of Green Papermaking and Resource Recycling, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353
Faculty of Light Industry, Qilu University of Technology （Shandong Academy of Sciences）, Ji’nan,Shandong Province, 250353 | 250353 |
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| 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 cellulose crystal region， and the cellulose crystal region had a certain degree of dissolution， in which urea played a major role， and the destruction of intrachain hydrogen bonds was greater than that of the interchain hydrogen bonds. The intramolecular hydrogen bond O2-H---O6 decreased 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 occurred on the hydroxyl group on the surface of cellulose. The reconstructed hydrogen bonding network eventually stabilized， resulting in a stable cellulose inclusion structure. |
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