Nitramines computational studies

In this chapter we review our recent efforts towards understanding many of the salient features of detonation using NEMD simulations. We will focus on large-scale NEMD simulations using a model interatomic potential (denoted REBO) to study generic, but complex, detonation phenomena and the use of a new, computationally more intensive, potential (denoted ReaxFF) that accurately describes a real nitramine energetic material. 

In contrast with the AB system described above, RDX and most other energetic materials have long reaction times—fractions of a microsecond—and extended reaction zone lengths, on the order of a millimeter. Due to the size of the reaction zone and the complexity of the interatomic potentials necessary to describe real nitramines, steady-state NEMD simulations of detonation are beyond current and near-fixture capabilities, both in computation time and computer memory requirements. Keeping these limitations in mind, we use NEMD to study the initial chemical events in RDX under shock loading. In Section 5 we will describe equilibrium MD simulations to study phenomena at longer time-scales. 

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