Mesoscale modeling in electrochemical devices—A critical perspective
Mesoscale modeling in electrochemical devices—A critical perspective
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DOI：
10.1016/j.pecs.2018.11.002
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发表时间：
2019-03
影响因子：
29.5
通讯作者：
E. Ryan;P. Mukherjee
中科院分区：
文献类型：
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作者：
E. Ryan;P. Mukherjee
电化学能源系统，例如电池和燃料电池，正在开发用于从便携式设备和电动汽车到大规模电网存储的应用。这些先进的能源转换和存储技术将成为可持续能源未来的一个关键方面，并有望提供更清洁、更高效的能源。从纳米级从头建模到宏观系统和控制级建模的各种尺度的计算建模一直是电化学能源研究的核心部分。由于电化学耦合传输现象而产生的许多复杂相互作用发生在界面处和多孔电极微结构内。这通常被称为介观尺度，在电化学装置的运行和效率中起着至关重要的作用。在这个批判性的视角下，我们讨论了电化学能源系统介观建模的最新技术、挑战和前进道路，及其在固体氧化物燃料电池、聚合物电解质膜燃料电池、锂离子电池和金属空气电池的各种设计和操作问题中的应用。特别关注基于粒子的方法和基于精细计算流体动力学的直接数值模拟技术，以及这些方法的挑战和优点。介绍了介尺度建模的显着结果，并讨论了介尺度模型开发面临的优点、缺点和挑战。这一深入的视角有望成为介尺度建模在推进电化学能源系统科学和工程方面发挥关键作用的入门读物。
Electrochemical energy systems, such as batteries and fuel cells, are being developed for applications ranging from portable devices and electric vehicles to large-scale grid storage. These advanced energy conversion and storage technologies will be a critical aspect of a sustainable energy future and promise to provide cleaner, more efficient energy. Computational modeling at various scales from nanoscale ab initio modeling to macroscale system and controls level modeling, has been a central part of the electrochemical energy research. Much of the complex interactions due to the electrochemistry coupled transport phenomena occur at the interfaces and within the porous electrode microstructures. This is often referred to as the mesoscale and plays a critical role in the operation and efficiency of electrochemical devices. In this critical perspective, we discuss the state-of-the-art, challenges and path forward in mesoscale modeling of electrochemical energy systems and their application to various design and operational issues in solid oxide fuel cells, polymer electrolyte membrane fuel cells, lithium ion batteries and metal-air batteries. Particular focus is given to particle-based methods and fine-scale computational fluid dynamics based direct numerical simulation techniques, along with the challenges and advantages of these methods. Notable results from mesoscale modeling are presented along with discussions of the advantages, disadvantages and challenges facing mesoscale model development. This in-depth perspective is envisioned to serve as a primer to the critical role mesoscale modeling is poised to play in advancing the science and engineering of electrochemical energy systems.