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

基于第一原理的电化学接口建模和在线实时诊断

• 批准号: RGPIN-2017-06617
• 负责人: Dawson, Francis
• 金额: $ 2.7万
• 依托单位: University of Toronto
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2020
• 资助国家: 加拿大
• 起止时间: 2020-01-01 至 2021-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=712279
• 关键词: First; Principles; Based; Modeling; line

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.

电化学设备在迈向可持续能源环境的动力中起着重要作用：储能（电池，燃料电池，超电容器），氢生产，废水的电累积或碳螯合。这些设备集成在包括电源转换设备，控制器和电网的系统中。 在操作上，储能设备，电解器和电源器具有不同的性能指标和最终用户要求，但类似的数学模型结构。通过分析一个系统获得的信息可以应用于其他系统，仅对建模程序进行了较小的更改。在此提案中，我们专注于改进的模型和改进的储能设备设计方法。 由于我们对现有数学模型中未充分考虑的界面上发生的物理过程的理解，目前无法实现对设备性能的准确定量分析。就必须从第一原理而得出的数学模型，并且在计算上有效地模拟是必需的 预测设备的电气，机械和热性能，以期为任意激发条件。 探索新的制造或材料系统，这些系统可能导致性能或功能提高，成本较低，使用低毒性材料，较低的重量，更安全的操作和更长的运营寿命。 确定电解质类型和浓度，电极表面杂质，表面形态和设备特性的结构变形的作用。 为电源转换设备设计控制器。 从长远来看以及阻抗光谱仿真工具，可产生可以与实验结果进行比较的结果，以开发系统识别工具，可用于建立具有内置不确定性的系统的运输和热力学系数，以开发一种保留不可观察状态变量的模型订购方法但是，这导致了一个模型，该模型可以嵌入商业电路模拟器中并缩短模拟执行时间，并开发一个原位实时诊断工具，该工具可以使用降低的订单模型来监视电化学系统的健康状况。 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，并减少了设计新系统和培训技术人员和工程师的时间。