| Atomistic Simulation of Orientation Dependence in Shock-induced Initiation of Pentaerythritol Tetranitrate. | |
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MedLine Citation:
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PMID: 23272738 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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Tzu-Ray Shan; Ryan R Wixom; Ann E Mattsson; Aidan P Thompson |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-12-31 |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: - ISSN: 1520-5207 ISO Abbreviation: J Phys Chem B Publication Date: 2012 Dec |
Date Detail:
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Created Date: 2012-12-31 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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