Theoretical study on interactions between lignocellulose components and ionic liquids

被引：1
|
作者：
Wang, J. [1 ]
Zhuang, W. C. [1 ]
Shi, X. Q. [1 ]
Cao, W. L. [2 ]
机构：
[1] Xuzhou Univ Technol, Sch Chem & Chem Engn, Xuzhou, Peoples R China
[2] Beijing Univ Chem Technol, Fac Sci, Beijing, Peoples R China
来源：
2017 2ND INTERNATIONAL SEMINAR ON ADVANCES IN MATERIALS SCIENCE AND ENGINEERING | 2017年 / 231卷
关键词：
HYDROLYSIS; LIGNIN; DISSOLUTION; BIOMASS;
D O I：
10.1088/1757-899X/231/1/012109
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Interactions between lignocellulose and ionic liquids have been studied by designed lignocellulose components models, and their complexes with 1-butyl-3-methylimidazolium chloride. All the structures were optimized by DFT methods and hydrogen bonds within lignocelluloses components, and their complexes with 1-butyl-3-methylimidazolium chloride were investigated by AIM calculations. Our calculated results demonstrate that when dissolved in ionic liquids, the stable intermolecular hydrogen bonds and weak pi-stacking interactions between ionic liquids and lignocelluloses components reduce the energy of complex systems, which are advantageous for lignocelluloses components dissolution in ionic liquids. Moreover, there are deformation accrued for both lignocelluloses components and ionic liquids, which may be a prerequisite for lignocelluloses components dissolution in ionic liquids.
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页数：8
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