在离子液体,有机溶剂和盐电解质混合物中进行相分离和离子扩散
Hamed Gholivand1, Amin Salehi-Khojin1, Fatemeh Khalili-Araghi2
1Department of Mechanical and Industrial Engineering, University of Illinois at Chicago, Chicago, Illinois 60607, United States.
The journal of physical chemistry. B
|August 17, 2023
概括
在三元电解质中,相位分离是由组件之间的双相结合能量驱动的. 这一发现有助于设计用于储能和转换系统的先进电解质.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学计算化学
背景情况:
- 离子液体,有机溶剂和金属盐的三元混合物为电热能系统提供了理想的性能.
- 了解这些复杂的电解质的相位行为对于优化其性能至关重要.
研究的目的:
- 研究离子液体组成对三元电解质混合物的相态行为的影响.
- 确定这些系统中控制相位分离的关键因素.
主要方法:
- 10种不同的三元电解质混合物的大型经典分子动力学模拟.
- 密度函数理论计算以确定对联结合能量.
- 在260500K的温度范围内进行模拟.
主要成果:
- 这些电解质中的相分离主要由混合物成分的对联结合能控制.
- 阶段分离的过渡温度与离子液体对的对联结合能直接相关.
- 在某些情况下,温度升高导致由于凝聚的离子域导致Li+离子扩散的减少.
结论:
- 配对结合能量是预测和控制多元件电解质相位分离的关键参数.
- 该研究为设计用于各种能源应用的新型电解质混合物提供了洞察力.
- 了解离子动态和相位行为是推动能源存储技术发展的关键.
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