Anisotropic behavior of energetic materials at elevated pressure and temperature |
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Institution: | Laboratory of Computational Engineering of Nanomaterials, Artie McFerrin Department of Chemical Engineering, Texas A&M University College Station, TX 77840, USA |
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Abstract: | 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. |
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Keywords: | Energetic materials Molecular modeling Ab Intio Anisotropy Nitromethane Pentaerythritol tetranitrate |
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