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Updated: Jan 8, 2026

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分子洞察层次Zn²⁺的水合状态驱动高能效纤维素溶解

Dongqi Yang¹, Xin Li¹, Wuliang Ma¹

¹Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources, Jiangsu Provincial Key Lab of Sustainable Pulp and Paper Technology and Biomass Materials, College of Light Industry and Food Engineering, Nanjing Forestry University, Nanjing 210037, China.

The journal of physical chemistry. B

|December 23, 2025

概括

这项研究使用分子动力学模拟来揭示化水溶剂如何溶解纤维素. 这些发现解释了原子相互作用,指导了高效,可持续的纤维素溶剂的开发.

科学领域:

绿色化学绿色化学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

开发用于纤维素溶解的可持续溶剂对于绿色化学和减少对石油的依赖至关重要.
基于化的溶剂对室温纤维素溶解有希望,但它们的机制尚不清楚.
实验方法在详细描述这些系统中的动态相互作用和热力学驱动因素方面存在局限性.

研究的目的:

用化-水系统阐明纤维素溶解的分子层次机制.
了解水合离子,离子和水分子的协同作用.
为设计高效和环保纤维素溶剂提供原子化见解.

主要方法:

用分子动力学 (MD) 模拟来研究溶剂成分和纤维素之间的相互作用.
这项研究分析了纤维素的结网和疏水性相互作用的破坏.
计算了热力学参数,包括和变化,以评估溶解过程.

主要成果:

水合离子,特别是[Zn(H2O) ]2+,在O3基位穿透纤维素链,破坏键.
[Zn(H2O) ]2+水合物稳定分散的纤维素链,而离子通过与C-H组相互作用来降低疏水性.
热力学分析显示,由力驱动的有利的吉布斯自由能量,由释放的水和离子来补偿.

结论:

模拟MD提供了详细的原子学理解纤维素溶解机制在ZnCl2/H2O系统.
这些发现突出了水合离子和化离子在溶剂效率方面的关键相互作用.
这项研究指导了对纤维素的可持续,节能溶剂的合理设计,与绿色化学原则保持一致.

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