Seeking Ways to Break Energy Storage Limits

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.

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Document Details

Document Type
Technical Report
Publication Date
May 01, 2018
Accession Number
AD1051418

Entities

People

  • Betsy M. Rice
  • Brian C. Barnes
  • William D. Mattson

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Carbon Nanotubes
  • Cubic Lattices
  • Density Functional Theory
  • Energy
  • Energy Storage
  • Fullerenes
  • Geometry
  • Graphene
  • Materials
  • Mechanical Properties
  • Military Research
  • Molecular Dynamics
  • Optimization
  • Potential Energy
  • Simulations
  • Storage

Readers

  • Quantum Chemistry
  • Regression Analysis.
  • Systems Analysis and Design