Document Detail

Atomistic Simulation of Orientation Dependence in Shock-induced Initiation of Pentaerythritol Tetranitrate.
MedLine Citation:
PMID:  23272738     Owner:  NLM     Status:  Publisher    
The dependence of the reaction initiation mechanism of pentaerythritol tetranitrate (PETN) on shock orientation and shock strength is investigated with molecular dynamics simulations using a reactive force field and the multiscale shock technique. In the simulations, a single crystal of PETN is shocked along [110], [001], and [100] orientations with shock velocities in the range 3-10 km/s. Reactions occur with shock velocities of 6 km/s or stronger, and re- actions initiate through the dissociation of nitro and nitrate groups from the PETN molecules. The most sensitive orientation is [110], while [100] is the most insensitive. For the [001] ori- entation, PETN decomposition via nitro group dissociation is the dominant reaction initiation mechanism, while for [110] and [100] orientations the decomposition is via mixed nitro and nitrategroupdissociation. Forshockalongthe[001]orientation,wefindthatCO-NO2 bonds initially acquire more kinetic energy, facilitating nitro dissociation. For the other two orienta- tions, C - ONO2 bonds acquire more kinetic energy, facilitating nitrate group dissociation.
Tzu-Ray Shan; Ryan R Wixom; Ann E Mattsson; Aidan P Thompson
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-12-31
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-31     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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