State Key Laboratory of Multiphase Complex Systems, Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences , Beijing 100190, China.
Chem Rev. 2017 May 24;117(10):6636-6695. doi: 10.1021/acs.chemrev.6b00776. Epub 2017 May 10.
Ionic liquids (ILs) offer a wide range of promising applications because of their much enhanced properties. However, further development of such materials depends on the fundamental understanding of their hierarchical structures and behaviors, which requires multiscale strategies to provide coupling among various length scales. In this review, we first introduce the structures and properties of these typical ILs. Then, we introduce the multiscale modeling methods that have been applied to the ILs, covering from molecular scale (QM/MM), to mesoscale (CG, DPD), to macroscale (CFD for unit scale and thermodynamics COSMO-RS model and environmental assessment GD method for process scale). In the following section, we discuss in some detail their applications to the four scales of ILs, including molecular scale structures, mesoscale aggregates and dynamics, and unit scale reactor design and process design and optimization of typical IL applications. Finally, we address the concluding remarks of multiscale strategies in the understanding and predictive capabilities of ILs. The present review aims to summarize the recent advances in the fundamental and application understanding of ILs.
离子液体（ILs）具有增强的性质，因此具有广泛的有前途的应用。然而，此类材料的进一步发展取决于对其层次结构和行为的基本理解，这需要多尺度策略来提供各种尺度之间的耦合。在这篇综述中，我们首先介绍了这些典型 ILs 的结构和性质。然后，我们介绍了已经应用于 ILs 的多尺度建模方法，涵盖了从分子尺度（QM/MM）到介观尺度（CG、DPD）再到宏观尺度（单位尺度的 CFD 和过程尺度的热力学 COSMO-RS 模型和环境评估 GD 方法）。在接下来的部分中，我们详细讨论了它们在 ILs 的四个尺度上的应用，包括分子尺度结构、介观聚集态和动力学以及典型 IL 应用的单位尺度反应器设计和过程设计和优化。最后，我们讨论了理解和预测 ILs 的多尺度策略的结论性意见。本综述旨在总结 ILs 在基础和应用理解方面的最新进展。
