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

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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.