Seeking Ways to Break Energy Storage Limits

Report No. ARL-TN-0878
Authors: William D Mattson, Brian C Barnes, Betsy M Rice
Date/Pages: May 2018; 16 pages
Abstract: An ongoing scientific question is whether a system can contain more energy than the free atom limit (FAL), the amount of energy that can be stored in a chemically bound system. In this study, we proposed guest-host complexes based on compressed xenon encompassed by fullerenes of different sizes that we hypothesized might exceed the FAL based on simple geometric principles. Geometry optimizations using both density functional theory and classical atomistic potential energy models were performed to test the hypothesis, but we were unable to prove our hypothesis with the system sizes that we simulated.
Distribution: Approved for public release
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Last Update / Reviewed: May 1, 2018