Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation
Sign Up to like & getrecommendations! 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,… read more here.
Keywords: detonation performance; energy; tnt cocrystal; model ... See more keywords
Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes
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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… read more here.
Keywords: fluorine containing; detonation performance; density; detonation ... See more keywords
Theoretical investigations on novel energetic salts composed of 4-nitro-7-(4-nitro-1,2,3-triazol-1-olate)-furazano[3,4-d]pyridazine-based anions and ammonium-based cations
Sign Up to like & getrecommendations! 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… read more here.
Keywords: detonation performance; novel energetic; energetic salts; composed nitro ... See more keywords
Improved Detonation Performance Via Coordination Substitution: Synthesis and Characterization of Two New Green Energetic Coordination Polymers.
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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… read more here.
Keywords: coordination; detonation performance; coordination substitution; detonation ... See more keywords
ComparativeTheoretical Investigation on Energetic Substituted Furazanyl Ethers
Sign Up to like & getrecommendations! 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… read more here.
Keywords: detonation performance; comparativetheoretical investigation; substituted furazanyl; detonation ... See more keywords