First Principles Based Modeling and On-line Real-Time Diagnostics of an Electrochemical Interface

电化学设备在推动可持续能源环境方面发挥着重要作用：储能（电池、燃料电池、超级电容器）、制氢、废水电焚烧或碳封存。这些器件集成在包括功率转换设备、控制器和电网的系统内。** 在操作上，储能设备、电解槽和电焚化炉具有不同的性能指标和最终用户要求，但具有相似的数学模型结构。从分析一个系统中获得的信息可以应用于其他系统，只需对建模过程进行微小的更改。在本提案中，我们专注于改进的模型和改进的储能设备设计方法。**在应用环境中，由于我们对界面处发生的物理过程的理解存在差距，因此目前无法对设备性能进行准确的定量分析，而现有的数学模型并未完全考虑到这一点。对于任意激励条件，需要从第一原理导出的并且在计算上有效模拟的数学模型，以便 *·预测器件的电气、机械和热特性。探索新的制造或材料系统，以提高性能或功能，降低成本，使用低毒性材料，减轻重量，更安全的操作和更长的使用寿命。*·确定电解质类型和浓度、电极表面杂质、表面形态和结构变形对器件特性的作用。*·设计电源转换设备的控制器。**从长远来看，这项建议的目标有六个方面：开发一种可以结合新物理学并且可扩展的建模方法，确定确保收敛速度和稳定性的离散化方案和数值方法，开发产生可以与实验结果进行比较的结果的实验伏安法和阻抗谱仿真工具，开发系统识别工具，可用于为具有内在不确定性的系统建立传输和热力学系数，开发一种模型降阶方法，保留不可观测的状态变量，但导致模型可以嵌入商业电路仿真器，缩短仿真执行时间并开发一种现场真实的时间诊断工具，该工具可以使用降阶模型来监测电化学系统的健康状态。这项技术的影响是降低生命周期成本，开发新的模拟工具，可用于研究不同的设计方案，减少设计新系统和培训技术人员和工程师的时间。 **

Electrochemical devices play an important role in the drive towards a sustainable energy environment: energy storage (batteries, fuel cells, supercapacitors), hydrogen production, electro-incineration of wastewater or carbon sequestration. These devices are integrated within a system that includes power conversion equipment, controllers and an electrical grid. ******Operationally, energy storage devices, electrolyzers and electroincinerators have different performance metrics and end user requirements but a similar mathematical model structure. Information gained from analyzing one system can be applied to the other systems with only minor changes to the modeling procedure. In this proposal we focus on improved models and an improved design methodology for energy storage devices.******An accurate quantitative analysis of device performance, in an application environment, is currently not attainable due to gaps in our understanding of physical processes occurring at an interface which is not fully accounted for in existing mathematical models. A mathematical model that is derived from first principles and is computationally efficient to simulate is required in so far as ***• predicting the electrical, mechanical and thermal properties of the device, for an arbitrary excitation condition.***• exploring new manufacturing or material systems that could lead to increased performance or functionality, lower cost, the use of low toxicity materials, lower weight, safer operation and longer operating lifetimes. ***• determining the role of electrolyte type and concentration, electrode surface impurities, surface morphology and structural deformations on device characteristics. ***• designing controllers for the power conversion equipment.******The objective of this proposal, over the longer term, is six-fold: to develop a modeling methodology that can incorporate new physics and is expandable, to determine a discretization scheme and numerical method that ensures speed of convergence and stability, to develop experimental voltammetry and impedance spectroscopy emulation tools that produce results that can be compared to experimental results, to develop system identification tools that can be used to establish transport and thermodynamic coefficients for systems with built in uncertainty, to develop a model order reduction method that retains unobservable state variables but that leads to a model that can be embedded within commercial circuit simulators and shorten simulation execution times and to develop an in-situ real time diagnostic tool that can monitor the state of health of an electrochemical system using a reduced order model.******The impact of this technology is a reduction in life cycle costs, the development of new simulation tools that can be used to investigate different design scenarios and a reduced time to design new systems and to train technicians and engineers. **