Computer Simulations of Low Temperature High Energy Density Materials
Abstract
Solid hydrogen doped with energetic impurities may form the basis for HEDM to be used in rocket propulsion. A key research priority was therefore the largescale computer simulation of impurity diffusion and recombination in HEDM in order to better understand the reasons for its stability, or instability, as the case may be. The recombination of these atomic impurities is an extremely exothermic reaction, and therefore thermodynamically favored. Theoretical developments within our research group allowed for the (otherwise impossible) quantum dynamical simulation of these systems which was necessary to properly treat the problem. Classical molecular dynamics simulations, while less computationally challenging, predict qualitatively incorrect properties for low temperature liquid and solid hydrogen because of the highly quantum nature of hydrogen matrix, and are therefore inadequate.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 31, 1997
- Accession Number
- ADA332824
Entities
People
- Gregory A. Voth
Organizations
- University of Pennsylvania