中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 武汉物理与数学研究所
  3. 中国科学院武汉物理与数学研究所
  4. 磁共振基础研究部
Influence of cation on the cellulose dissolution investigated by MD simulation and experiments

文献类型：期刊论文

作者Zhang, Lina2; Lyu, Kangjie2; Wang, Sen2; Sun, Peng1; Lu, Ang2; Liu, Maili1; Zhuang, Lin2
刊名CELLULOSE
出版日期2017-11-01
卷号24期号:11页码:4641-4651
关键词Cellulose Dissolution Cation Molecular Dynamic Simulation Pfg-se Nmr Intermolecular Interactions
DOI10.1007/s10570-017-1456-x
文献子类Article
英文摘要Cellulose is the most abundant natural polymer on the earth, and effective solvents are essential for its wide application. Among various solvents such as alkali/urea or ionic liquids, cations all play a very important role on the cellulose dissolution. In this work, the influence of cation on the cellulose dissolution in alkali/urea via a cooling process was investigated with a combination of MD simulation and experiments, including differential scanning calorimetry (DSC) and NMR diffusometry (PFG-SE NMR). The results of DSC proved that the dissolution of cellulose in both solvents was a process within a temperature range, starting at above 0 degrees C and completing at low temperature (-5 degrees C for LiOH/urea and -20 degrees C for NaOH/urea), indicating the necessity of low temperature for the cellulose dissolution. Molecular dynamic (MD) simulation suggested that the electrostatic force between OH- and cellulose dominated the inter-molecular interactions. In our findings, Li+ could penetrate closer to cellulose, and displayed stronger electrostatic interaction with the biomacromolecule than Na+, thus possessed a greater "stabilizing" effect on the OH-/cellulose interaction. PFG-SE NMR demonstrated a more significant binding fraction of Li+ than Na+ to cellulose, which was consistent with MD. These results indicated that the direct interactions existed between the cations and cellulose, and Li+ exhibited stronger interaction with cellulose, leading to stronger dissolving power.
WOS关键词IONIC LIQUIDS ; AQUEOUS-SOLUTIONS ; MOLECULAR-DYNAMICS ; RAPID DISSOLUTION ; LOW-TEMPERATURES ; ALKALI SOLUTIONS ; FORCE-FIELD ; SYSTEM ; UREA ; NMR
WOS研究方向Materials Science ; Polymer Science
语种英语
WOS记录号WOS:000413772600006
资助机构Major Program of National Natural Science Foundation of China(21334005) ; Major Program of National Natural Science Foundation of China(21334005) ; Major International (Regional) Joint Research Project(21620102004) ; Major International (Regional) Joint Research Project(21620102004) ; National Natural Science Foundation of China(51573143 ; National Natural Science Foundation of China(51573143 ; 51203122 ; 51203122 ; 21505153) ; 21505153) ; Major Program of National Natural Science Foundation of China(21334005) ; Major Program of National Natural Science Foundation of China(21334005) ; Major International (Regional) Joint Research Project(21620102004) ; Major International (Regional) Joint Research Project(21620102004) ; National Natural Science Foundation of China(51573143 ; National Natural Science Foundation of China(51573143 ; 51203122 ; 51203122 ; 21505153) ; 21505153)
源URL[http://ir.wipm.ac.cn/handle/112942/11551]  
专题武汉物理与数学研究所_磁共振基础研究部
作者单位1.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China
2.Wuhan Univ, Coll Chem & Mol Sci, Wuhan 430072, Hubei, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Lina,Lyu, Kangjie,Wang, Sen,et al. Influence of cation on the cellulose dissolution investigated by MD simulation and experiments[J]. CELLULOSE,2017,24(11):4641-4651.
APA Zhang, Lina.,Lyu, Kangjie.,Wang, Sen.,Sun, Peng.,Lu, Ang.,...&Zhuang, Lin.(2017).Influence of cation on the cellulose dissolution investigated by MD simulation and experiments.CELLULOSE,24(11),4641-4651.
MLA Zhang, Lina,et al."Influence of cation on the cellulose dissolution investigated by MD simulation and experiments".CELLULOSE 24.11(2017):4641-4651.

入库方式： OAI收割

来源：武汉物理与数学研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。