Energetic Materials

With the development of ReaxFF, an important application is toward impact induced reactive decompositions of large-scale polymer-energetic material (EM) composites. Here we were able to simulate the steps leading to decomposition and reactions for systems with 3.7 million atoms. This allowed us to explain the origin of hot spots in EM and to suggest ways to eliminate them. We also used ReaxFF to characterize the CJ state for steady detonation waves in these systems (discussed in Chap. 45).