Ab Initio Predictions of Structures and Densities of Energetic Solids
Abstract
We have applied a powerful simulation methodology known as ab initio crystal prediction to assess the ability of a generalized model of CHNO intermolecular interactions to predict accurately crystal structures and densities of various classes of explosives. 174 crystals whose molecules contain functional groups common to CHNO energetic materials were subjected to this methodology and include acyclic and cyclic nitramines, nitrate esters, nitroaromatics, and nitroaliphatic systems. The results of these investigations have shown that for 148 of the 174 systems studied the predicted crystal structures matched the experimental configurations; 75% of these corresponded to the global energy minimum on the potential energy surface. The success rate in predicting crystals with structural parameters and space group symmetries in agreement with experiment indicates that this method and interaction potential are suitable for use in crystal predictions of similar CHNO systems when the molecular configuration is known.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 2004
- Accession Number
- ADA433279
Entities
People
- Betsy M. Rice
- Dan C. Sorescu
Organizations
- United States Army Research Laboratory