纺织工程学报2024，Vol.2Issue(4)：79-85,7.
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
胡诗玥 1江学为2
作者信息
- 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
- 折叠
摘要
Abstract
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 cel-lulose crystals,its solubility is relatively poor,molecular dynamics method is adopted of different functional cel-luloses.NMMO(N-methylmorpholine N-oxide)is a green solvent that interacts with cellulose to disrupt its hy-drogen bonds and promote its dissolution.To analyze more comprehensively the mechanism of cellulose dissolu-tion 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 weak-ens 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Key words
cellulose dissolution/NMMO/hydrogen bonding network分类
轻工纺织引用本文复制引用
胡诗玥,江学为..基于分子动力学的NMMO对纤维素Iβ结构与氢键影响研究[J].纺织工程学报,2024,2(4):79-85,7.
