Computational Aspects of Nitrgen-Rich HEDMs.

A variety of computational procedures used to predict properties of energetic materials is presented. These procedures, based on standard atomistic simulation methods, demonstrate the ability to predict key properties of these materials related to performance or hazard. Several applications of the various methods for nitrogen-rich materials are provided to illustrate capabilities. Also, an overview of theoretical efforts in computational design of novel all-nitrogen materials is given. [ABSTRACT FROM AUTHOR]