MOLECULAR SIMULATIONS OF DYNAMIC PROCESSES OF SOLID EXPLOSIVES

A variety of molecular dynamics simulations of energetic materials is presented, demonstrating the ability to predict structural and thermodynamic properties of these materials. The studies are also used to explore, at an atomic level, dynamic processes that might influence conversion of the material to products. These studies are are presented to illustrate how information generated through molecular dynamics simulations can be used in the design, development and testing of energetic materials.