First Atomic Level Simulation of a Whole Battery | MIT Technology Review: The resulting simulations are small but impressive. Their nanobattery consists of 358 atoms, of which 118 make up the electrodes. The cathode is initially covered with a layer of 20 atoms with 39 positively ionised atoms dissolved in the electrolyte.
The calculation then proceeds in steps in which atoms can move and exchange charge as the system evolves. The entire simulation consists of some 10 million of these steps.
The results are remarkable because they actually reproduce the generic discharge curves of real macroscopic batteries. For example, a lower operating temperature reduces the effective capacity of the simulated battery. And most important of all, the simulation reproduces the way ordinary batteries wear out.