Model is first to simulate battery behavior at atomic scale

MIT Technology Review : Creating new batteries with higher energy densities, higher current output, and longer lifetimes is one of the most important goals of energy R&D. However, testing new battery designs is neither easy nor cheap, and simulations have not been able to model battery behavior on the scale of atoms and molecules. Now, Wolf Dapp of the Institute for Advanced Simulation and Martin Muser of Saarland University, both in Germany, have created an atomic-level simulation that mimics the actual discharge of real macroscopic batteries. The simulation consists of just 358 atoms, which move and exchange charge some 10 million times. The results also accurately reflected the influence of temperature changes and battery degradation over multiple charge/discharge cycles. The simulation is still limited in several ways—it does not account for charge exchange with the electrolyte, for example—but as a proof of concept, it is a major step forward in battery modeling.