Designing the best molecular building blocks for battery components is like trying to create a recipe for a new kind of cake, when you have billions of potential ingredients. The challenge involves determining which ingredients work best together—or, more simply, produce an edible (or, in the case of batteries, a safe) product. But even with state-of-the-art supercomputers, scientists cannot precisely model the chemical characteristics of every molecule that could prove to be the basis of a next-generation battery material.
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Source: Phys.org