Research being done on the supercomputer Kraken holds promise for overcoming limitations in the study of energy and materials applications. The method employs quantum mechanics to understand how nuclear effects change the dynamics of microscopic-size materials. The research team performed modeling and simulation studies in which a graphene, or carbon, flake was bombarded by a thousand hydrogen atoms to examine the likelihood of accumulation of the hydrogen on the porous graphene surface. The accumulation of hydrogen or other light molecules on nanoporous materials has implications for energy science applications such as hydrogen storage and fuel cells. The findings are published in the Journal of Chemical Theory and Computation.
To read more about the research, visit the National Institute for Computational Sciences website.