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.

基于绿色溶剂的半纤维素提取和增溶已成为影响半纤维素高效利用的技术热点。本文采用分子动力学方法研究了三种离子液体和三种氯化胆碱基深共熔溶剂对木聚糖的增溶作用。木聚糖在所有六种溶剂中的溶解度都可以达到15 wt%，其中葡萄糖醛酸木聚糖的溶解度最高。基于 DFT 计算和分子动力学模拟，得出的结论是，两种绿色溶剂的增溶机制相似，都是基于木聚糖模型上阴离子和羟基之间的强氢键。[CH3COO] 离子液体^-和氯化胆碱/尿素 (1:2) 表现出优异的增溶效果。结果表明，氢键网络和强度随着尿素含量的增加而增加。同时水的加入形成了新的氯化胆碱/尿素(1:2)-水氢键网络，增强了木聚糖与氯化胆碱/尿素(1:2)的相互作用，促进了溶解。