Using Quantum Mechanics to Predict Shock Properties of Explosives
Abstract
The almost exponential increase in computer power over the last few decades has opened up the venue for increasingly more advanced and accurate computer simulations. As little as ten years ago, quantum mechanical calculations were restricted to predictions of static properties of systems containing tens of atoms, thus limiting first principles explorations to gas phase chemical and physical processes. With today's computers, quantum mechanical calculations can easily be performed for solids and liquids, thus opening up exploration into condensed phase physico-chemical processes. In this work, we demonstrate the ability of quantum mechanical approaches, in particular the density-functional method, to predict shock properties of condensed phase energetic materials.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 01, 2006
- Accession Number
- ADA481692
Entities
People
- Betsy M. Rice
- N. A. Romero
- W. D. Mattson
Organizations
- United States Army Research Laboratory