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纤维素在三乙/尿素深溶解剂 (DES) 中的溶解机制:DFT量子建模,分子动力学和实验研究

Omar Azougagh¹, Issam Jilal², Loubna Jabir¹

¹Laboratory of Molecular Chemistry, Materials and Environment (LMCME), Department of Chemistry, Faculty Multidisciplinary Nador, Mohammed 1st University, P. B. 300, Nador 62700, Morocco. el.barkany011@gmail.com.

Physical chemistry chemical physics : PCCP

|August 17, 2023

概括

三乙/尿素深溶解剂 (DES) 为纤维素溶解和功能化提供了绿色介质,而无需显著的聚合物降解. 这项研究突出了其在可持续化学过程中的潜力.

科学领域:

绿色化学绿色化学
材料科学材料科学材料科学
聚合物化学聚合物化学

背景情况:

纤维素的溶解和功能化对于开发可持续材料和化学过程至关重要.
传统的方法通常使用强烈的溶剂,造成环境问题.
由于它们的环保性质,深度性溶剂 (DES) 是一个有前途的替代品.

研究的目的:

研究甲基三乙/尿素 (BTEAB/尿素) DES作为绿色介质用于纤维素溶解和功能化.
评估DES对纤维素分子量,结晶性和多态性的影响.
阐明纤维素与BTEAB/尿素DES之间的相互作用机制.

主要方法:

粘度平均分子量测量以评估纤维素降解.
用X射线衍射 (XRD) 分析纤维素结晶性和多态性的变化.
分子动力学 (MD) 建模研究DES-纤维素相互作用,包括H键密度和辐射分布函数 (RDF).
密度函数理论 (DFT) 和分子中原子的量子理论 (AIM) 用于评估拓特征和非共价相互作用 (NCIs).

主要成果:

BTEAB/尿素DES有效地在没有显著的聚合物链降解的情况下溶解了纤维素.
纤维素结晶性在溶解后从87%降至75%,I型多态性没有变化.
辅溶剂 (水,DMSO) 显著影响了DES的点.
MD和DFT分析显示,溶解是由纤维素和DES之间的强键相互作用驱动的.

结论:

BTEAB/尿素DES是一种可行的绿色溶剂,用于纤维素加工,保持聚合物的完整性.
溶解机制主要由键控制,这是通过计算建模证实的.
这项研究为可持续化学应用提供了对DES-生物聚合物相互作用的宝贵见解.

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