Journal
PROPELLANTS EXPLOSIVES PYROTECHNICS
Volume 34, Issue 2, Pages 120-135Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/prep.200800029
Keywords
Electrostatic; Electrostatic Potential; Energetic Compound; Friction; Impact; Intramolecular Intermolecular Interactions; Molecular Mechanics; Sensitivity; GenMol (TM)
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Structure/activity relationship methodology has been applied to the problem of the prediction of the energetic molecule's sensitivity. This parameter knowledge is of great importance to increase the safety of operations in the field of synthesis and manipulation of such compounds. It has been shown that descriptors of the solid state interactions and surface topology issued from GenMol (TM) software calculations greatly enhanced the correlation between measured and predicted sensitivity. As the structural parameters used to establish the descriptors are experimental ones, their physical significance is particularly preserved which allows to give a good prediction for impact or friction sensitivity by the so defined descriptors.
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