氯化胆碱
离子液体
化学
溶解度
氢键
半纤维素
尿素
氯化物
溶剂
溶解
深共晶溶剂
分子动力学
木聚糖
无机化学
有机化学
纤维素
共晶体系
分子
催化作用
计算化学
合金
作者
Weixian Wang,Yi Kong,Jianjun Peng,Bin Li,Huanfei Xu
标识
DOI:10.1016/j.indcrop.2022.115159
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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