Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds
Abstract
In contrast to synthesis and experimental characterization that are usually expensive and time-consuming, a coupled combination of ab initio and group additive theoretical methods represents a powerful alternative to computationally design and characterize new materials with targeted properties. Heterocyclic energetic materials are considered attractive candidates to replace conventional high explosives, such as PETN, RDX, HMX, and TNT. Heterocycles enable an intriguing opportunity for combinatorial design of new classes of energetic materials with targeted performance and sensitivity properties and offer ways for an accurate analysis of structure–property correlations of the materials. By using a computational strategy that links methods of quantum chemistry and semiempirical statistical analysis, we designed, modeled, and characterized a series of novel linear and fused explosive compounds. Proposed materials with best combinations of performance and sensitivity parameters can be now considered as potential candidates for synthesis and experimental characterization.
- Authors:
-
[1]
- Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
- Bakhirev Scientific Research Inst. of Mechanical Engineering (Russia)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1529242
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 14; 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, Smirnov, Aleksandr S., and Kuklja, Maija M. Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds. United States: N. p., 2019.
Web. doi:10.1021/acs.jpcc.9b00863.
Tsyshevsky, Roman, Smirnov, Aleksandr S., & Kuklja, Maija M. Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds. United States. https://doi.org/10.1021/acs.jpcc.9b00863
Tsyshevsky, Roman, Smirnov, Aleksandr S., and Kuklja, Maija M. Fri .
"Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds". United States. https://doi.org/10.1021/acs.jpcc.9b00863. https://www.osti.gov/servlets/purl/1529242.
@article{osti_1529242,
title = {Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds},
author = {Tsyshevsky, Roman and Smirnov, Aleksandr S. and Kuklja, Maija M.},
abstractNote = {In contrast to synthesis and experimental characterization that are usually expensive and time-consuming, a coupled combination of ab initio and group additive theoretical methods represents a powerful alternative to computationally design and characterize new materials with targeted properties. Heterocyclic energetic materials are considered attractive candidates to replace conventional high explosives, such as PETN, RDX, HMX, and TNT. Heterocycles enable an intriguing opportunity for combinatorial design of new classes of energetic materials with targeted performance and sensitivity properties and offer ways for an accurate analysis of structure–property correlations of the materials. By using a computational strategy that links methods of quantum chemistry and semiempirical statistical analysis, we designed, modeled, and characterized a series of novel linear and fused explosive compounds. Proposed materials with best combinations of performance and sensitivity parameters can be now considered as potential candidates for synthesis and experimental characterization.},
doi = {10.1021/acs.jpcc.9b00863},
journal = {Journal of Physical Chemistry. C},
number = 14,
volume = 123,
place = {United States},
year = {Fri Mar 08 00:00:00 EST 2019},
month = {Fri Mar 08 00:00:00 EST 2019}
}
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