Anisotropic behavior of energetic materials at elevated pressure and temperature

First principles and molecular dynamics methods where used to study energetic materials (EM) of varying sensitivity, particularly nitromethane (NM) and pentaerythritol tetranitrate (PETN). Molecular and electronic structure, as well as anisotropic elastic properties, variation of charge distributions, and stress-strain behavior of these three materials were investigated. Information obtained from different levels of theory is useful to reveal and assess the anisotropic sensitivity of the studied systems. For NM, we observe a crystallographic phase transformation and a drastic change in its mechanical behavior. PETN is observed to be mechanically stable within the studied pressure range, with a marked anisotropic behavior when compressed at elevated temperatures.

► Thermodynamic properties of energetic materials (HE) from dispersion corrected DFT methods.
► Thermodynamic properties of HE from classical force fields.
► HE show anisotropic behavior at high temperature and pressure.
► HE show Anisotropic charge behavior through Mulliken analysis.
► We analyze our results in terms of observed sensitivity.