Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles
Abstract
A methodology to design novel energetic materials by means of a holistic approach that links synthesis, experimental characterization, quantum-chemical modeling, and statistical empirical evaluation is proposed. An analysis of the revealed structure–property–function correlations in the LLM compound series (oxadiazole-based heterocyclic energetics), BNFF, BNFF-1, LLM-172, LLM-191, and LLM-192, led us to predict, obtain, and characterize a new member in the materials family, LLM-200, which exhibits attractive energetic characteristics compared to known conventional high energy density materials. Finally, while the applied strategy convincingly demonstrated feasibility of the end-to-end design of high energy density materials, there are certain limitations in parallel improvements of sensitivity and performance within a single compound.
- 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
- Naval Research Lab. (NRL), Washington, DC (United States)
- 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; National Science Foundation (NSF)
- OSTI Identifier:
- 1483296
- 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:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Tsyshevsky, Roman, Pagoria, Philip, Zhang, Maoxi, Racoveanu, Ana, Parrish, Damon A., Smirnov, Aleksandr S., and Kuklja, Maija M. Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles. United States: N. p., 2017.
Web. doi:10.1021/acs.jpcc.7b07584.
Tsyshevsky, Roman, Pagoria, Philip, Zhang, Maoxi, Racoveanu, Ana, Parrish, Damon A., Smirnov, Aleksandr S., & Kuklja, Maija M. Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles. United States. doi:10.1021/acs.jpcc.7b07584.
Tsyshevsky, Roman, Pagoria, Philip, Zhang, Maoxi, Racoveanu, Ana, Parrish, Damon A., Smirnov, Aleksandr S., and Kuklja, Maija M. Mon .
"Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles". United States. doi:10.1021/acs.jpcc.7b07584. https://www.osti.gov/servlets/purl/1483296.
@article{osti_1483296,
title = {Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles},
author = {Tsyshevsky, Roman and Pagoria, Philip and Zhang, Maoxi and Racoveanu, Ana and Parrish, Damon A. and Smirnov, Aleksandr S. and Kuklja, Maija M.},
abstractNote = {A methodology to design novel energetic materials by means of a holistic approach that links synthesis, experimental characterization, quantum-chemical modeling, and statistical empirical evaluation is proposed. An analysis of the revealed structure–property–function correlations in the LLM compound series (oxadiazole-based heterocyclic energetics), BNFF, BNFF-1, LLM-172, LLM-191, and LLM-192, led us to predict, obtain, and characterize a new member in the materials family, LLM-200, which exhibits attractive energetic characteristics compared to known conventional high energy density materials. Finally, while the applied strategy convincingly demonstrated feasibility of the end-to-end design of high energy density materials, there are certain limitations in parallel improvements of sensitivity and performance within a single compound.},
doi = {10.1021/acs.jpcc.7b07584},
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:
An unexpected method to synthesise 1,2,4-oxadiazolone derivatives: a class of insensitive energetic materials
journal, January 2018
- Wang, Bohan; Xiong, Hualin; Cheng, Guangbin
- New Journal of Chemistry, Vol. 42, Issue 24
Boosting energetic performance by trimerizing furoxan
journal, January 2018
- He, Chunlin; Gao, Haixiang; Imler, Gregory H.
- Journal of Materials Chemistry A, Vol. 6, Issue 20
An unexpected method to synthesise 1,2,4-oxadiazolone derivatives: a class of insensitive energetic materials
journal, January 2018
- Wang, Bohan; Xiong, Hualin; Cheng, Guangbin
- New Journal of Chemistry, Vol. 42, Issue 24
Boosting energetic performance by trimerizing furoxan
journal, January 2018
- He, Chunlin; Gao, Haixiang; Imler, Gregory H.
- Journal of Materials Chemistry A, Vol. 6, Issue 20
Energetic N -azidomethyl derivatives of polynitro hexaazaisowurtzitanes series: CL-20 analogues having the highest enthalpy
journal, January 2020
- Luk′yanov, Oleg A.; Parakhin, Vladimir V.; Shlykova, Nina I.
- New Journal of Chemistry
1,2,4‐Oxadiazole‐Bridged Polynitropyrazole Energetic Materials with Enhanced Thermal Stability and Low Sensitivity
journal, October 2019
- Yan, Tingou; Cheng, Guangbin; Yang, Hongwei
- ChemPlusChem, Vol. 84, Issue 10