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Title: Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

Abstract

Our review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Lastly, our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

Authors:
 [1];  [1];  [1]
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  1. Univ. of Maryland, College Park, MD (United States)
Publication Date:
Research Org.:
Univ. of Maryland, College Park, MD (United States)
Sponsoring Org.:
USDOE
Contributing Org.:
National Science Foundation (NSF)
OSTI Identifier:
1254479
Grant/Contract Number:  
AC02-05CH11231; N00014-12-1-0529; TG-DMR-130077; OCI-1134872
Resource Type:
Accepted Manuscript
Journal Name:
Molecules
Additional Journal Information:
Journal Volume: 21; Journal Issue: 2; Journal ID: ISSN 1420-3049
Publisher:
MDPI
Country of Publication:
United States
Language:
English
Subject:
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; sensitivity; PETN; HMX; TATB; DADNE; BNFF

Citation Formats

Tsyshevsky, Roman, Sharia, Onise, and Kuklja, Maija. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials. United States: N. p., 2016. Web. doi:10.3390/molecules21020236.
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Tsyshevsky, Roman, Sharia, Onise, & Kuklja, Maija. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials. United States. https://doi.org/10.3390/molecules21020236
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Tsyshevsky, Roman, Sharia, Onise, and Kuklja, Maija. Fri . "Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials". United States. https://doi.org/10.3390/molecules21020236. https://www.osti.gov/servlets/purl/1254479.
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@article{osti_1254479,
title = {Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials},
author = {Tsyshevsky, Roman and Sharia, Onise and Kuklja, Maija},
abstractNote = {Our review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Lastly, our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.},
doi = {10.3390/molecules21020236},
journal = {Molecules},
number = 2,
volume = 21,
place = {United States},
year = {Fri Feb 19 00:00:00 EST 2016},
month = {Fri Feb 19 00:00:00 EST 2016}
}
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