Credit: Image courtesy of adapted with permission from Nano Letters. ©2014 American Chemical Society.
A snapshot from a large quantum molecular dynamics simulation of the production of hydrogen molecules (green) from an aluminum-lithium alloy nanoparticle containing 16,661 atoms (represented by the silver contour of charge density) and dissolved charged lithium atoms (red). For clarity, the water molecules were removed from the snapshot. Simulations were carried out at the Argonne Leadership Computing Facility.