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Title: Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions

Abstract

In this work, we have proposed a holistic approach to design novel energetic materials by bridging synthesis, experimental characterization, computational modeling, and validation. Multiscale computational modeling that combines first-principles calculations, analytical theory, and empirical statistical analysis served to further advance the proposed methodology. The established materials design guiding principles led to development of a set of new energetic molecules, PHE-1, PHE-2, and PHE-3, that represent improved variations of the heterocyclic energetics and are predicted to be superior to the existing conventional energetic materials. Molecular mechanisms of the enhanced performance and sensitivity of the proposed energetic materials as a function of their chemical composition and structure are discussed.

Authors:
 [1];  [2];  [3]; ORCiD logo [1]
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  1. Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Energetic Materials Center
  3. Bakhirev Scientific Research Inst. of Mechanical Engineering, Dzerzhinsk, Nizhny Novgorod (Russia)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1483297
Grant/Contract Number:  
AC52-07NA27344; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 43; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Tsyshevsky, Roman, Pagoria, Philip, Smirnov, Aleksandr S., and Kuklja, Maija M. Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b07585.
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Tsyshevsky, Roman, Pagoria, Philip, Smirnov, Aleksandr S., & Kuklja, Maija M. Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions. United States. https://doi.org/10.1021/acs.jpcc.7b07585
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Tsyshevsky, Roman, Pagoria, Philip, Smirnov, Aleksandr S., and Kuklja, Maija M. Mon . "Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions". United States. https://doi.org/10.1021/acs.jpcc.7b07585. https://www.osti.gov/servlets/purl/1483297.
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@article{osti_1483297,
title = {Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions},
author = {Tsyshevsky, Roman and Pagoria, Philip and Smirnov, Aleksandr S. and Kuklja, Maija M.},
abstractNote = {In this work, we have proposed a holistic approach to design novel energetic materials by bridging synthesis, experimental characterization, computational modeling, and validation. Multiscale computational modeling that combines first-principles calculations, analytical theory, and empirical statistical analysis served to further advance the proposed methodology. The established materials design guiding principles led to development of a set of new energetic molecules, PHE-1, PHE-2, and PHE-3, that represent improved variations of the heterocyclic energetics and are predicted to be superior to the existing conventional energetic materials. Molecular mechanisms of the enhanced performance and sensitivity of the proposed energetic materials as a function of their chemical composition and structure are discussed.},
doi = {10.1021/acs.jpcc.7b07585},
journal = {Journal of Physical Chemistry. C},
number = 43,
volume = 121,
place = {United States},
year = {2017},
month = {10}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.7b07585
Copyright Statement
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Citation Metrics:
Cited by: 12 works
Citation information provided by
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Figures / Tables:

Figure 1 Figure 1: Structures of (a) oxadizole fragments and functional groups as building blocks involved in constructing energetic materials, (b) 3,4- bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-2-oxide (BNFF), (c) 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole with (BNFF-1, LLM-172) and 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (ANFF-1, LLM-175), (d) 3,5-bis(4-nitro1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazole (LLM-191) and 3-(4-amino1,2,5-oxadiazol-3-yl)-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazole (LLM-192), and (e) 3,3′-bis(3-nitro-1,2,5-oxadiazol-4-yl)-5,5′-bi-1,2,4oxadiazole (LLM-200).
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Works referenced in this record:

Recent approaches to the synthesis of high explosive and energetic materials: A review
journal, March 1984

Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles
journal, October 2017

  • Tsyshevsky, Roman; Pagoria, Philip; Zhang, Maoxi
  • The Journal of Physical Chemistry C, Vol. 121, Issue 43
  • DOI: 10.1021/acs.jpcc.7b07584

Comprehensive assessment of physicochemical properties of new energetic materials
journal, October 2016

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Accurate reaction paths using a Hessian based predictor–corrector integrator
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  • Hratchian, Hrant P.; Schlegel, H. Bernhard
  • The Journal of Chemical Physics, Vol. 120, Issue 21
  • DOI: 10.1063/1.1724823
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    • Palysaeva, Nadezhda V.; Gladyshkin, Aleksei G.; Vatsadze, Irina A.
    • Organic Chemistry Frontiers, Vol. 6, Issue 2
    • DOI: 10.1039/c8qo01173g
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      Figures / Tables found in this record:

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      Table 1 (p. 5)table
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      Table 2 (p. 7)table
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