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:
-
- 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:
- 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.
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
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.
@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}
}
Web of Science
Figures / Tables:

Works referencing / citing this record:
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- Dalinger, Igor L.; Serushkina, Olga V.; Muravyev, Nikita V.
- Journal of Materials Chemistry A, Vol. 6, Issue 38
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- Organic Chemistry Frontiers, Vol. 6, Issue 2
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journal, June 2018
- Wang, Yi; Liu, Yuji; Song, Siwei
- Nature Communications, Vol. 9, Issue 1
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journal, January 2019
- Palysaeva, Nadezhda V.; Gladyshkin, Aleksei G.; Vatsadze, Irina A.
- Organic Chemistry Frontiers, Vol. 6, Issue 2
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