New Materials Design
Abstract
Progress has been made on several projects under the Challenge Project award. In the area of high energy density materials, calculations are under way on Al atoms embedded in clusters of 112 molecule. These calculations are very demanding, since very large basis sets and high levels of theory are required to obtain sufficient accuracy for these really bound species. Potential energy surfaces are being determined to assess the mobility of an Al atom in H2 matrices. Similar analyses are underway for B, Be, and Mg atoms. In another HEDM project, a series of large, nitrogen-containing rings, suggested as HEDM targets by Dr. Rob Schmitt at SRI, are being studied. The first of these has been shown to have a very large heat of formation and specific impulse, so it is a very promising species. Calculations on the second compound are in progress. Subsequent calculations will analyze the sensitivity of these compounds to environmental interactions (e.g., hydrolysis, acid/base attack, oxygen). Calculations of the structures and hydrogen bonding interactions present in 1, 1-diamino-2,2-dinitroethene, a new energetic material with low friction sensitivity, are also underway.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 28, 1998
- Accession Number
- ADA410752
Entities
People
- Gregory A. Voth
- Jerry A. Boatz
- Mark S. Gordon
- Ruth Pachter
Organizations
- Air Force Research Laboratory