Theoretical Studies of the Sensitivity of Energetic Materials
Abstract
The research supported by AFOSR grant F49620-00-1-0273 for the period 15 April 2000 to 14 April 2003 is described. The purpose of this research program is to develop atomic-level models for high energy density materials (HEDM), and to study their fundamental properties and behaviors that determine their suitability as practical propellants and explosives. The central focus of our research during this grant period was ionic energetic materials, although some studies of the interactions and reactions of energetic molecules with solid Al and Al(2)O(3), and of the hydrogen-bonded energetic solid 1,1 -diamino-2,2- dinitroethylene (FOX-7) were performed. The primary purpose of the work was to develop accurate models for describing the physical properties of strong oxidizing salts. We have successfully modeled crystal structures, melting, and liquid properties of ammonium dinitramide as a test case for our approaches, and we have partially developed models for ammonium nitrate and hydroxylammonium nitrate. A long-term goal of this work is to model the chemistry of ionic liquids and thus we have performed several quantum chemistry studies to determine the pathways for proton transfer and chemical decomposition of these three prototypical salts.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 01, 2003
- Accession Number
- ADA416281
Entities
People
- Donald L. Thompson
Organizations
- Oklahoma State University–Stillwater