These batteries need to deliver a higher current over more discharge cycles with a greater energy density, to name just a few of the challenges.
Building and testing new battery designs is time-consuming, difficult and expensive. So it is handy for electrochemists to simulate the way a battery performs before they ever get their hands dirty.
That’s tricky. Nobody has been able to simulate an entire battery on the atomic level because of the complexity of the processes that go on and the limitations of today’s modelling techniques.
Today that changes thanks to the work of Wolf Dapp at the Institute for Advanced Simulation and Martin Muser at the University of Saarlandes, both in Germany. These guys have simulated the behaviour of a whole battery on the atomic scale. And their simulation reproduces many of the real characteristics of a battery from first principles for the first time.