Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture
Molecular mechanics (MM) and molecular dynamics (MD) simulation method were applied to explore the impact of temperature (220-380 K) on the thermostability, sensitivity, and mechanical performance of RDX (1,3,5-trinitro-1,3,5-triazacyco-hexane)/HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) energetic cocrystal and mixture models. The mechanical property, the maximum trigger bond length ([Formula: see text]), binding energy, and cohesive energy density (CED) of the pure RDX, β-HMX crystal, the cocrystal, and mixture models were acquired and compared. The results manifest that temperature has an important impact on the binding capacity between the components of the cocrystal and mixture. The binding energies decrease as the temperature rises, and the cocrystal has larger values than those of mixture. For all the models, the [Formula: see text] increases and the CEDs decrease with the rising temperature, implying that the sensitivity of the explosives increases, while the [Formula: see text] values of the cocrystal are smaller than those of HMX and the CED values are between those of RDX and β-HMX, indicating that the sensitivity has been enhanced through co-crystallization. As the temperature increases, the shear modulus (G), bulk modulus (K), and tensile modulus (E) values of all models have an evident downtrend. Simultaneously, G, K, and E values of the cocrystal model are less than those of RDX and β-HMX, while the K/G ratio and Cauchy pressure (C12-C44) are larger, signifying that co-crystallization can weaken the brittleness and enhance the ductility of the pure crystals. Compared with the mixture, the cocrystal has better ductility and stability.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:26 |
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| Enthalten in: |
Journal of molecular modeling - 26(2020), 7 vom: 13. Juni, Seite 176 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Shi, Ye-Bai [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Revised 14.06.2020 published: Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1007/s00894-020-04426-0 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM311148751 |
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| 100 | 1 | |a Shi, Ye-Bai |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture |
| 264 | 1 | |c 2020 | |
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| 500 | |a Date Revised 14.06.2020 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a Molecular mechanics (MM) and molecular dynamics (MD) simulation method were applied to explore the impact of temperature (220-380 K) on the thermostability, sensitivity, and mechanical performance of RDX (1,3,5-trinitro-1,3,5-triazacyco-hexane)/HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) energetic cocrystal and mixture models. The mechanical property, the maximum trigger bond length ([Formula: see text]), binding energy, and cohesive energy density (CED) of the pure RDX, β-HMX crystal, the cocrystal, and mixture models were acquired and compared. The results manifest that temperature has an important impact on the binding capacity between the components of the cocrystal and mixture. The binding energies decrease as the temperature rises, and the cocrystal has larger values than those of mixture. For all the models, the [Formula: see text] increases and the CEDs decrease with the rising temperature, implying that the sensitivity of the explosives increases, while the [Formula: see text] values of the cocrystal are smaller than those of HMX and the CED values are between those of RDX and β-HMX, indicating that the sensitivity has been enhanced through co-crystallization. As the temperature increases, the shear modulus (G), bulk modulus (K), and tensile modulus (E) values of all models have an evident downtrend. Simultaneously, G, K, and E values of the cocrystal model are less than those of RDX and β-HMX, while the K/G ratio and Cauchy pressure (C12-C44) are larger, signifying that co-crystallization can weaken the brittleness and enhance the ductility of the pure crystals. Compared with the mixture, the cocrystal has better ductility and stability | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a 1,3,5-trinitro-1,3,5-triazacyco-hexane (RDX)/1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) energetic cocrystal | |
| 650 | 4 | |a Mechanical performance | |
| 650 | 4 | |a Molecular dynamics simulation | |
| 650 | 4 | |a Sensitivity | |
| 650 | 4 | |a Thermostability | |
| 700 | 1 | |a Gong, Jian |e verfasserin |4 aut | |
| 700 | 1 | |a Hu, Xiao-Yu |e verfasserin |4 aut | |
| 700 | 1 | |a Ju, Xin |e verfasserin |4 aut | |
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| 773 | 1 | 8 | |g volume:26 |g year:2020 |g number:7 |g day:13 |g month:06 |g pages:176 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1007/s00894-020-04426-0 |3 Volltext |
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