title: Theoretical and experimental investigation on dissolution and regeneration of cellulose in ionic liquid.
abstract: Density functional theory calculations and atoms in molecules theory were performed to investigate the mechanism of cellulose dissolution and regeneration in 1-ethyl-3-methylimidazolium acetate ([emim]Ac), and (1,4)-dimethoxy-β-D-glucose (Glc) was chosen as the model for cellulose. The theoretical results show that the interaction of [emim]Ac with Glc is stronger than that of Glc with Glc. Further studies indicate that the anion acetate of [emim]Ac forms strong H-bonds with hydroxyl groups of Glc. It is also observed that the H-bonds between [emim]Ac and Glc are weakened or even destroyed by the addition of water. In addition, both the original and regenerated cellulose samples were characterized with FT-IR, XRD, TGA and SEM. The experimental results prove that cellulose can be readily reconstituted from the [emim]Ac-based cellulose solution by the addition of water and the crystalline structure of cellulose is converted to cellulose II from cellulose I in the original cellulose.
authors.affiliation: School of Chemical and Material Engineering, Jiangnan University, Wuxi, Jiangsu 214122, China.
authors.forename: Zhen-Dong
authors.initials: ZD
authors.lastname: Ding
authors.forename: Zhen
authors.initials: Z
authors.lastname: Chi
authors.forename: Wen-Xiu
authors.initials: WX
authors.lastname: Gu
authors.forename: Sheng-Ming
authors.initials: SM
authors.lastname: Gu
authors.forename: Jian-Hua
authors.initials: JH
authors.lastname: Liu
authors.forename: Hai-Jun
authors.initials: HJ
authors.lastname: Wang
mesh_terms: D002482:Cellulose / Q000737:chemistry*; D005947:Glucose / Q000031:analogs & derivatives / Q000737:chemistry; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008855:Microscopy, Electron, Scanning; D059027:Recycling; D012995:Solubility; D017550:Spectroscopy, Fourier Transform Infrared; D013818:Thermogravimetry; D014961:X-Ray Diffraction
chemical_list: D007093:Imidazoles; D052578:Ionic Liquids; D002482:Cellulose; D005947:Glucose; C518739:1-ethyl-3-methylimidazolium