A Transient, Multi-Scale, Open-Source Software for the Numerical Simulation of Electrochemical Energy Systems

电化学能源系统，如锂离子电池和聚合物电解质燃料电池，有望降低车辆从油井到车轮的能耗，减少温室气体和其他空气污染物的排放。电池和燃料电池电动汽车已经具备了许多客户期望的性能属性，但是它们仍然过于昂贵，无法实现广泛的商业化。为了降低成本，需要减少稀有金属的数量，例如锂离子阴极中的钴和燃料电池中的铂。就锂离子电池而言，这可以通过提高阴极材料（如LiFePO4）的性能和对低温和高温的耐受性来实现，而不使用钴。就燃料电池而言，通过使燃料电池在高电流密度下运行（例如，高于2.5 A/cm2），可以减少铂的数量，从而增加每克催化剂产生的电能。然而，为了实现这些目标，锂离子电池和燃料电池的电极需要进行重大的重新设计。为了了解电池和燃料电池电极内部发生的物理过程并改进其设计，需要数值模型。在过去的十年中，首席研究员开发了一个用于分析燃料电池的开源数值模拟框架，即燃料电池模拟工具箱（OpenFCST）。该框架已经包含了模拟燃料电池运行所需的大部分功能，然而，它目前还没有任何与时间相关的功能，无法阻止软件研究燃料电池中的水积聚和电池充放电。提出的研究旨在扩展软件的能力，以研究时间相关现象。新颖的特点将是：a)在单个模拟框架中集成微尺度和全细胞模拟；b)分别使用电池和燃料电池的粒径和孔径分布模型。在这项研究中开发的数学模型将被庄信万丰用于开发他们的新一代锂离子电池和燃料电池电极，并有助于培养四位高素质人才。

Electrochemical energy systems, such as lithium ion batteries and polymer electrolyte fuel cells, are anticipated to lower vehicle well-to-wheel energy consumption and reduce their emission of green house gases and other air pollutants. Battery and fuel cell electric vehicles already have many of the performance attributes that customers expect, however they are still too costly to enable widespread commercialization. In order to reduce their cost, the amount of scarce metals, such as cobalt in lithium ion cathodes and platinum in fuel cells, needs to be reduced. In the case of lithium ion batteries, this can be accomplished by improving the performance and tolerance to low and high temperatures of cathode materials, such as LiFePO4, that do not use cobalt. In the case of fuel cells, the amount of platinum can be reduced by enabling the operation of fuel cells at high current densities (e.g., above 2.5 A/cm2) so that the electrical power produced per gram of catalyst is increased. To achieve these goals, however, a major re-design of the electrode in lithium ion battery and fuel cells is needed. Numerical models are required in order to understand the physical processes occurring inside battery and fuel cell electrodes and improve their design. Over the past decade, the principal investigator has developed an open-source numerical simulation framework for the analysis of fuel cells, namely the fuel cell simulation toolbox (OpenFCST). The framework already incorporates much of the functionality required to simulate fuel cell operation, however, it currently does not have any time-dependent capabilities preventing the software from studying water accumulation in fuel cells and battery charge-discharge. The proposed research aims at extending the capabilities of the software to study time-dependent phenomena. Novel features will be: a) the integration of micro-scale and full cell simulations in a single simulation framework; and, b) the use of particle size and pore size distribution models for batteries and fuel cells, respectively. The mathematical models developed in this research will be used by Johnson Matthey in order to develop their new generation lithium ion battery and fuel cell electrodes, and contribute to training four highly qualified personnel.