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

Tsyshevsky, Roman; Pagoria, Philip; Smirnov, Aleksandr S.; Kuklja, Maija M.

doi:10.1021/acs.jpcc.7b07585

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:

Tsyshevsky, Roman ^[1]; Pagoria, Philip ^[2]; Smirnov, Aleksandr S. ^[3];

^[1]

Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Energetic Materials Center
Bakhirev Scientific Research Inst. of Mechanical Engineering, Dzerzhinsk, Nizhny Novgorod (Russia)

Publication Date:: 2017-10-02

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.  doi: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.  doi: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:

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DOI: https://doi.org/10.1021/acs.jpcc.7b07585

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Cited by: 9 works

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Figures / Tables:

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 referencing / citing this record:

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Organic Chemistry Frontiers, Vol. 6, Issue 2
DOI: 10.1039/c8qo01173g

Azasydnone – novel “green” building block for designing high energetic compounds
journal, January 2018

Dalinger, Igor L.; Serushkina, Olga V.; Muravyev, Nikita V.
Journal of Materials Chemistry A, Vol. 6, Issue 38
DOI: 10.1039/c8ta06895j

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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

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

Abstract

Citation Formats

Figures / Tables:

Azasydnone – novel “green” building block for designing high energetic compounds journal, January 2018

Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach journal, June 2018

N -(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design journal, January 2019

Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach journal, June 2018

N -(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design journal, January 2019

Azasydnone – novel “green” building block for designing high energetic compounds journal, January 2018

Azasydnone – novel “green” building block for designing high energetic compounds
journal, January 2018

Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach
journal, June 2018

N -(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design
journal, January 2019

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journal, January 2018