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A Quantum Mechanical Molecular Dynamics Study of Binary Collisions of Pentaerythritol Tetranitrate (PETN): Its Correlation to Shock Sensitivity
Author(s) -
Wu Christine J.,
Ree Francis H.,
Yoo ChoongShik
Publication year - 2004
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200400062
Subject(s) - pentaerythritol tetranitrate , molecular dynamics , detonation , dissociation (chemistry) , intermolecular force , materials science , chemical physics , molecule , explosive material , sensitivity (control systems) , molecular physics , chemistry , computational chemistry , organic chemistry , electronic engineering , engineering
We have carried out semi‐empirical quantum mechanical molecular dynamics (MD) simulations involving collisions of two pentaerythritol tetranitrate (PETN) molecules at different molecular orientations and at several intermolecular separations. The common features of reactive scattering among all molecular orientations are (1) the dissociation mechanism of PETN remains unimolecular and (2) the dominant reaction channel is the breaking of an ONO 2 bond. However, the probability of collision‐induced decomposition of PETN depends strongly on initial conditions, in agreement with the experimentally observed sensitivity of shock‐initiated detonation in bulk PETN along different crystalline orientations. In addition, the next most frequent reaction path shows a dependence on initial orientations.