Preliminary Steps in Modeling Rechargeable Batteries
With the growing popularity of portable electronic devices, the push for improved battery performance has never been greater. In recent years, computational modeling has become an important tool in battery design and research. At the atomistic level, ab initio calculations make it possible to predict material properties, such as chemical potential and ionic diffusivity. At the macroscopic scale, continuum equations describing the transport of ions through the electrode-electrolyte matrix can be used to calculate potential and concentration profiles across the battery. Finally, system level models allow us to evaluate the performance of various cell designs.
A natural next step would be to build an integrated multiscale model. While many of the subcomponents of such a model are fairly well-developed, there is still much work to be done to link the different length- and time-scales. For example, there are few models that account for the effects of electrode microstructure on kinetics and transport. In this poster, we present some preliminary work filling in the gaps between existing models and some analysis of a novel battery design.