Researchers at NICS, ORNL, and the University of South Carolina have recently published details of how they developed a new computational capability that allows the study of processes involving hydrogen and its quantum nuclear effects for energy and materials applications.
This research showed that quantum effects are important in understanding the interactivity of hydrogen with graphene,” said Jacek Jakowski, computational scientist at NICS. “This work marries the study of electronic structure and quantum mechanics, and opens the door to new interesting scientific studies and applications.”
The researchers used the NICS-managed Kraken supercomputer to perform massively parallel modeling and simulation studies in which a graphene (carbon) flake was bombarded by an ensemble of 1,000 hydrogen atoms to examine the likelihood of accumulation (adsorption) of the hydrogen on the porous graphene surface. They found that quantum nuclear effects are responsible for increased adsorption selectivity of deuterium over hydrogen on graphene. Understanding how materials with light nuclei—most especially hydrogen—behave on nanoporous surfaces is essential in the design of new materials for energy science applications.
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