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Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3455-0
Abstract: To investigate and compare the differences of structures and properties of CL-20/TNT cocrystal and composite explosives, the CL-20/TNT cocrystal and composite models were established. Molecular dynamics simulations were performed to investigate the structures, mechanical properties,…
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Keywords:
detonation performance;
energy;
tnt cocrystal;
model ... See more keywords
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Published in 2021 at "Structural Chemistry"
DOI: 10.1007/s11224-021-01729-7
Abstract: Cage compounds such as hexanitroadamantane (HNA) and hexanitrohexaazaisowurtzitane (HNIW, CL-20) constitute an important category of energetic compounds owing to the strained compact cage structure. Introduction of energetic substituents on the cage skeleton can further improve…
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Keywords:
fluorine containing;
detonation performance;
density;
detonation ... See more keywords
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Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.01.016
Abstract: Abstract Based on density functional theory and volume-based thermodynamics methods, the crystal densities (ρ), heats of formation (HOFs), detonation performance, specific impulse (Isp), impact sensitivities (H50) and Gibbs free energies of formation of eight series…
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Keywords:
detonation performance;
novel energetic;
energetic salts;
composed nitro ... See more keywords
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Published in 2020 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.0c18271
Abstract: In this work, a new energetic coordination polymer (ECP), [Cu(HBTI)(H2O)]n (1) (H3BTI = 4,5-bistetrazole-imidazole), was synthesized by a hydrothermal method. Due to the existence of coordination water molecules in 1, however, its energy density was…
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Keywords:
coordination;
detonation performance;
coordination substitution;
detonation ... See more keywords
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Published in 2018 at "Central European Journal of Energetic Materials"
DOI: 10.22211/cejem/76880
Abstract: Furazanyl ether has great potential to be an important candidate as a casting explosive and energetic plasticizer. The density functional theory (DFT) method was used to investigate the heats of formation (HOFs), molecular stability, detonation…
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Keywords:
detonation performance;
comparativetheoretical investigation;
substituted furazanyl;
detonation ... See more keywords