Probing the mechanism of green solvent solubilization of hemicellulose based on molecular dynamics simulations

被引：16
|
作者：
Wang, Weixian [1 ]
Kong, Yi [1 ,2 ]
Peng, Jianjun [1 ]
Li, Bin [3 ]
Xu, Huanfei [1 ,3 ]
机构：
[1] Qingdao Univ Sci & Technol, Coll Chem Engn, State Key Lab Base Ecochem Engn, Qingdao 266042, Peoples R China
[2] South China Univ Technol, State Key Lab Pulp & Paper Engn, Guangzhou 510640, Peoples R China
[3] Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, CAS Key Lab Biofuels, Dalian Natl Lab Clean Energy, Qingdao 266101, Shandong, Peoples R China
来源：
INDUSTRIAL CROPS AND PRODUCTS | 2022年 / 186卷
基金：
中国国家自然科学基金;
关键词：
Hemicellulose; Ionic liquid; Deep eutectic solvent; Molecular dynamics; LIGNOCELLULOSIC BIOMASS; AQUEOUS-SOLUTIONS; IONIC LIQUID; PRETREATMENT; DISSOLUTION; MODEL;
D O I：
10.1016/j.indcrop.2022.115159
中图分类号：
S2 [农业工程];
学科分类号：
0828 ;
摘要：
Extraction and solubilization of hemicellulose based on green solvents has become a technological hotspot affecting the efficient utilization of hemicellulose. In this paper, the solubilization effect of three ionic liquids and three choline chloride-based deep eutectic solvents for xylan was studied using molecular dynamics method. The solubility of xylan could reach 15 wt% in all six solvents and glucuronic acid xylan was the most soluble. Based on DFT calculations and molecular dynamics simulations, it was concluded that the solubilization mechanisms of the two green solvents were similar and were based on the strong hydrogen bond between the anion and the hydroxyl group on the xylan model. The ionic liquids with [CH3COO](-) and choline chloride/urea (1:2) showed excellent solubilization results. The results showed that the hydrogen bonding network and strength increased with the increase of urea content. Meanwhile the addition of water formed a new choline chloride/urea (1:2) water hydrogen bonding network, which enhanced the interaction of xylan with choline chloride/urea (1:2) and promoted dissolution.
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页数：10
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