基于乳酸的深溶剂的理论研究 半纤维素与不同结受体的解离
Baoping Zhu1, Yang Xu1, Hanwen Ge1
1College of chemical engineering, Qingdao University of science and technology, Qingdao 266042, China.
International journal of biological macromolecules
|June 15, 2023
概括
与基于胆化物的DES相比,基于瓜尼丁化物的深溶剂 (DES) 显示出更高的半纤维素溶解度. 化物离子 化物离子
科学领域:
- 生物质加工生物质的加工.
- 绿色化学是一种绿色化学.
- 计算化学是一种计算化学.
背景情况:
- 半纤维素分离对于生物质价值化至关重要.
- 深度环氧溶剂 (DES) 为生物质加工提供了一个可持续的替代方案.
- 了解DES-Hemicellulose相互作用是优化溶解的关键.
研究的目的:
- 用基于乳酸 (LA) 的DESs.研究半纤维素解离的机制.
- 为了比较不同键受体 (HBA) 在DES中用于半纤维素溶解的有效性.
- 阐明特定的DES成分在半纤维素溶解中的作用.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 分子动力学 (MD) 模拟.分子动力学 (MD) 模拟.
- 多变量分析DES - 血细胞相互作用.
主要成果:
- 含瓜尼丁化 (GuHCl) 的DES表现出比基于胆 (ChCl) 的DES增强的半纤维素溶解.
- 在1:1的GuHCl:LA比率下观察到最佳的半纤维素相互作用.
- 离子 (Cl-) 被确定为半纤维素溶解的主要驱动因素.
- 在GuHCl的guanidine组中的非局部化π键增强了Cl-协调和溶解.
结论:
- 瓜尼丁化是一种有前途的HBA,用于开发有效的DES用于半纤维素溶解.
- HBAs的分子结构显著影响了生物质加工中的DES性能.
- 计算模拟为DES介导生物质解离的机制提供了宝贵的见解.
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