To this end, the combination of theory and experiment can help to accelerate scientific and technological development in batteries (Fig. 2) (7, 8). In particular, theory calculations can be used to guide the rational design of experiments, obviating the need for an Edisonian approach.
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During the research process, scientists can use theoretical models and simulations to conduct virtual experiments in addition to physical experiments. These “what if” analyses can lend a critical understanding of the battery system in addition to real observed phenomena.
Although they’ve been a familiar technology for decades, batteries are set to be an important technology of the future. Inside all batteries are electrochemical cells that store chemical energy with the potential to be converted into electrical energy.
Overall, successful integration of computations and experiments can help to establish a predictive framework to understand the complex electrochemical processes occurring in batteries, as well as uncover important underlying trends and common guiding principles in battery materials design.