College of chemical engineering, Qingdao University of science and technology, Qingdao 266042, PR China.
CAS Key Laboratory of Biofuels, Dalian National Laboratory for Clean Energy, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, PR China.
Bioresour Technol. 2022 Nov;363:127887. doi: 10.1016/j.biortech.2022.127887. Epub 2022 Sep 5.
This paper investigated the fractionation of lignin by ternary DES of different polyols using simulation calculation. ChCl-EG-PTSA showed the highest degradability of lignin with the absolute value of total interaction energy of -8023.80 kJ/mol, and the total number of hydrogen bonds was 91.4. The highest degradability was observed for ChCl:EG: PTSA = 2:4:1. The results show that CL plays a dominant role in lignin fractionation and readily forms hydrogen bonds with γ-OH. The difference is that the polyol preferred to form hydrogen bonds with α-OH in lignin. The addition of PTSA provided protons to the original system. It formed a new π-π stacking interaction with the lignin benzene ring, which destroyed the π-π stacking interaction between the original lignin. And increased the interaction of DES on lignin from -39.73 kcal/mol to -58.15 kcal/mol based on DFT.
本文通过模拟计算研究了不同多元醇三元 DES 对木质素的分级作用。氯化胆碱-乙二醇-对甲苯磺酸（ChCl-EG-PTSA）对木质素的降解率最高，总相互作用能的绝对值为-8023.80 kJ/mol，氢键总数为 91.4。ChCl:EG:PTSA=2:4:1 时降解率最高。结果表明，氯化胆碱在木质素分级中起主导作用，易与 γ-OH 形成氢键。不同之处在于，多元醇更倾向于与木质素中的 α-OH 形成氢键。添加 PTSA 向原始体系提供质子，与木质素苯环形成新的π-π堆积相互作用，破坏了原始木质素之间的π-π堆积相互作用，并根据 DFT 将 DES 对木质素的相互作用从-39.73 kcal/mol 增加到-58.15 kcal/mol。
