Study on the Cocrystallization Mechanism of CL-20/HMX in a Propellant Aging Process through Theoretical Calculations and Experiments Article Swipe
Xitong Zhao
,
Xiaolong Fu
,
Guanglong Zhang
,
Xiangyang Liu
,
Xuezhong Fan
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1021/acsomega.1c07328
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1021/acsomega.1c07328
Energetic materials undergo physical and chemical aging due to environmental effects, resulting in the degradation of safety and detonation performances. Therefore, studying the aging performance of energetic materials is of great importance for the efficient application of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)-based solid propellants. In this paper, XRD and FTIR of the CL-20-based propellant and CL-20/1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)-based propellant samples showed CL-20/HMX cocrystal formation according to appearance of new peaks. SEM and EDS analyses showed that pores and dehumidification in the propellant occurred with the cocrystallization of CL-20 and HMX during the aging process. Furthermore, molecular dynamics simulation was used to predict the crystal transformation of the CL-20- and HMX-based propellant under a long-term storage process. The stability of ε-CL-20 was obtained by analyzing the crystal transformation rate. The binding energy, radial distribution function between CL-20 and HMX, as well as mechanical properties of the CL-20/HMX cocrystal and the mixture were calculated to reveal the stronger binding between CL-20 and HMX in the cocrystal. Meanwhile, the inducer effect of a nitrate ester during the cocrystallization process was analyzed. The theoretical calculation shows that during aging, ε-CL-20 tends to exist stably, while CL-20/HMX tends to form cocrystals because of the strong bond. The present work on the transformation and cocrystallization of CL-20 and HMX during long-term storage is beneficial for understanding the degradation mechanism of the propellant performances, facilitating safe storage and life evaluation of propellants.
Related Topics
Concepts
Propellant
Cocrystal
Energetic material
Materials science
Thermodynamics
Crystal (programming language)
Ammonium perchlorate
Detonation
Crystallization
Accelerated aging
Molecular dynamics
Chemical engineering
Physical chemistry
Chemistry
Molecule
Computational chemistry
Explosive material
Composite material
Organic chemistry
Hydrogen bond
Physics
Engineering
Programming language
Computer science
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acsomega.1c07328
- OA Status
- gold
- Cited By
- 21
- References
- 33
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4213344484
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4213344484Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1021/acsomega.1c07328Digital Object Identifier
- Title
-
Study on the Cocrystallization Mechanism of CL-20/HMX in a Propellant Aging Process through Theoretical Calculations and ExperimentsWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2022Year of publication
- Publication date
-
2022-02-18Full publication date if available
- Authors
-
Xitong Zhao, Xiaolong Fu, Guanglong Zhang, Xiangyang Liu, Xuezhong FanList of authors in order
- Landing page
-
https://doi.org/10.1021/acsomega.1c07328Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
-
https://doi.org/10.1021/acsomega.1c07328Direct OA link when available
- Concepts
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Propellant, Cocrystal, Energetic material, Materials science, Thermodynamics, Crystal (programming language), Ammonium perchlorate, Detonation, Crystallization, Accelerated aging, Molecular dynamics, Chemical engineering, Physical chemistry, Chemistry, Molecule, Computational chemistry, Explosive material, Composite material, Organic chemistry, Hydrogen bond, Physics, Engineering, Programming language, Computer scienceTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
21Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 9, 2024: 8, 2023: 2, 2022: 2Per-year citation counts (last 5 years)
- References (count)
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33Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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