Reactive Molecular Dynamics of Si - PETN
نویسندگان
چکیده
The chemical initiation of detonation in shock of highly unstable Si-PETN is explored through analysis of the intermolecular collisions that occur behind the shockwave front using first principles reactive molecular dynamics. The collisions are studied in terms of velocity, orientations, and reaction pathways. Threshold velocities indicate the most sensitive orientations, while bond dissociation energies were calculated and used to elucidate reaction pathways. The results are compared to those for PETN collisions and sensitivity patterns in terms of collisions are determined. Lastly, the relationship between the central atom silicon in Si-PETN and its increased instability is discussed.
منابع مشابه
ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity.
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