基于分子动力学的NMMO对纤维素Iβ结构与氢键影响研究  

Research on the impact of molecular-dynamics-based NMMO on the structure and hydrogen bonding of cellulose Iβ

作　　者：胡诗玥 江学为 HU Shiyue;JIANG Xuewei(School of Fashion,Wuhan Textile University,Wuhan 430073 China;Wuhan Textile and Apparel Digital Engineering Technology Research Center,Wuhan Textile University,Wuhan 430073 China)

机构地区：[1]武汉纺织大学服装学院,武汉430073 [2]武汉纺织大学服装数字化工程技术研究中心,武汉430073

出　　处：《纺织工程学报》2024年第4期79-85,共7页JOURNAL OF ADVANCED TEXTILE ENGINEERING

摘　　要：纤维素具有可降解性,基于纤维素改性材料的研发对纺织服装产业的可持续发展有重要意义。由于纤维素晶体中含有大量氢键,导致纤维素的溶解性比较差,因此,在一定程度上阻碍了不同功能纤维素的发展。NMMO是一种绿色溶剂,通过与纤维素的相互作用,破坏纤维素的氢键,促进纤维素溶解。为了更加全面地分析NMMO对纤维素的溶解机制,利用分子动力学方法,通过讨论纤维素在NMMO溶剂环境中,讨论NMMO对纤维素结构的影响,以及NMMO与纤维素链内、链间之间的相互作用,进一步丰富纤维素溶解机制。研究表明:NMMO通过破坏纤维素链内与链间氢键网络,且对纤维素链间氢键的破坏程度大于对链内氢键的破坏程度,促使纤维素链从其晶体区域逐步剥离,纤维素的结构稳定性被破坏,有效促进了纤维素的逐步溶解。Cellulose has the property of being biodegradable,which is of great significance for the sustainable development of the textile and apparel industry.Due to the presence of a large number of hydrogen bonds in cellulose crystals,its solubility is relatively poor,molecular dynamics method is adopted of different functional celluloses.NMMO(N-methylmorpholine N-oxide)is a green solvent that interacts with cellulose to disrupt its hydrogen bonds and promote its dissolution.To analyze more comprehensively the mechanism of cellulose dissolution in NMMO,utilizes molecular dynamics methods.By discussing the impact of NMMO on the structure of cellulose in the NMMO solvent environment,as well as the interactions between NMMO and the cellulose chains,both intrachain and interchain,aim to further enrich the understanding of the dissolution mechanism of cellulose.Research has shown that NMMO disrupts the hydrogen bond network intrachain and interchain,with a greater impact on the interchain hydrogen bonds than on the intrachain hydrogen bonds.This disruption weakens the stability of the cellulose structure,causing the cellulose chains to detach from the crystal lattice,leading to the gradual dissolution of cellulose.

关 键 词：纤维素溶解 溶剂 氢键网络 

分 类 号：TS102.1[轻工技术与工程—纺织工程]