在ZnO/NaOH/水溶剂溶液中溶解纤维素及其温度依赖作用的研究,使用分子动力学模拟
Lamiae Bourassi1, Meriem El Mrani1, Mohammed Merzouki1
1Laboratory of Applied Chemistry and Environment (LCAE), Organic Macromolecular Chemistry & Phytochemistry (ECOMP), Faculty of Sciences, Mohammed First University, Oujda 62000, Morocco.
纤维素在低温 (268-273 K) 中溶于水性氧化/氧化 (ZnO/NaOH) 溶剂中. 分子动力学模拟显示,它在室温 (298 K) 不溶,在冷却后可溶性.
科学领域:
- 聚合物科学 聚合物科学
- 材料化学 材料化学
- 物理化学 物理化学
背景情况:
- 纤维素是一种多功能生物聚合物,在许多应用中需要溶解.
- 开发有效和环保的纤维素溶剂是一个重大挑战.
- 水性氧化/氧化 (ZnO/NaOH/水) 是一个有前途的溶剂系统,由于其低成本和环境效益.
研究的目的:
- 为了研究纤维素链在水性ZnO/NaOH溶液中的行为.
- 为了确定温度对这种系统中纤维素溶解度的影响.
- 阐明控制纤维素溶解和沉的分子机制.
主要方法:
- 用分子动力学 (MD) 模拟来建模水性ZnO/NaOH中的纤维素.
- 分析的关键参数包括根平均平方偏差 (RMSD),相互作用能量和键.
- 辐射分布函数用于评估分子相互作用和结构变化.
主要成果:
- 纤维素在室温 (298 K) 的ZnO/NaOH溶剂中显示不溶性.
- 温度下降 (273 K到268 K) 导致纤维素链的几何变形.
- 在较低温度下,在模拟时间内观察到减少的链间键.
结论:
- 水性ZnO/NaOH在268K和273K之间的温度下是纤维素的有效溶剂.
- 在这个溶剂系统中,温度在调节纤维素溶解度方面发挥着关键作用.
- 这些发现为纤维素与溶剂的相互作用提供了洞察力,并指导了纤维素加工技术的发展.
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