Document Detail


Atomistic Simulation of Orientation Dependence in Shock-induced Initiation of Pentaerythritol Tetranitrate.
MedLine Citation:
PMID:  23272738     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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.
Authors:
Tzu-Ray Shan; Ryan R Wixom; Ann E Mattsson; Aidan P Thompson
Related Documents :
24047128 - O-phenylene octamers as surface modifiers for homeotropic columnar ordering of discotic...
21691588 - Accidental ingestion of bitine ring and a note on inefficient ring separation forceps.
23748278 - Growing of fixed orientation plane of single crystal using the flux growth technique an...
23240678 - Electric field-induced assembly of monodisperse polyhedral metal-organic framework crys...
23952598 - Synthesis of nitrogenated heterocycles by asymmetric transfer hydrogenation of n-(tert-...
21583338 - Catena-poly[zinc(ii)-μ-aqua-κo:o-bis-(μ-quinoline-4-carboxyl-ato-κo:o')].
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:  -    
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  OPTIMAS-DW: A comprehensive transcriptomics, metabolomics, ionomics, proteomics and phenomics data r...
Next Document:  Optimization of dye adsorption time and film thickness for efficient ZnO dye-sensitized solar cells ...