聚乙烯氧化物的结构,能量和动态研究,在具有不同阴离子结构的基于伊米达的离子液体中
Yongjie Dan1, Huan Luo2, Pengjian Gong1
1College of Polymer Science and Engineering, State Key Laboratory of Polymer Materials Engineering of China, Sichuan University, Chengdu 610065, China. yhniu@scu.edu.cn.
Physical chemistry chemical physics : PCCP
|October 27, 2023
概括
与聚乙烯氧化物 (PEO) 混合的离子液体 (ILs) 根据IL离子结构表现出不同的特性. 在PEO中,Dications (DIL) 创建了一个交叉连接网络,影响动态和导电能力不同于Monocations (MIL).
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物化学 聚合物化学
- 计算化学的计算化学
背景情况:
- 离子液体 (ILs) 作为聚合物电解质的组成部分被探索.
- 了解聚合物/IL混合物的结构性质关系对于开发先进材料至关重要.
研究的目的:
- 为了研究基于伊米达的离子液体 (ILs) 的结构,特别是二 (DIL) 与单 (MIL) 的结构,如何影响聚乙烯氧化物 (PEO) 混合物的特性.
- 阐明这些PEO/IL系统中结构性,动态性和导电性行为的基本机制.
主要方法:
- 用分子动力学 (MD) 模拟来研究结构性和动态性质.
- 密度功能理论 (DFT) 方法,包括原子在分子 (AIM) 和减少密度梯度 (RDG) 分析,用于评估分子间相互作用.
主要成果:
- 迪卡性ILs (DIL) 与PEO的相互作用较弱,与单基 (MIL) 相比,由于IL聚合更强.
- DIL在PEO中充当物理交叉连接器,形成依赖IL度的网络,导致放松时间和玻璃过渡温度 (Tg) 的非单调变化.
- 尽管与MIL的键较强,但PEO/DIL的分段移动性较慢,导致不同的导电机制和离子导电性.
结论:
- ILs的离子结构显著影响PEO/IL混合物的形态和动态.
- DIL的交叉连接效应和MIL更强的键导致不同的导电性质,为调整聚合物电解质中的离子导电性提供了途径.
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