Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3540-4
Abstract: AbstractTo design new high-energy density compounds (HEDCs), a series of new bicyclo[2.2.1]heptane derivatives containing an aza nitrogen atom and nitro substituent were designed and studied theoretically. The density, heat of sublimation and impact sensitivity were… read more here.
Keywords: high energy; impact; density; detonation ... See more keywords
Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4269-z
Abstract: In order to predict the impact sensitivity of high explosives, we designed and evaluated several models based on the trigger linkage hypothesis and the Arrhenius equation. To this effect, we calculated the heat of detonation,… read more here.
Keywords: based trigger; trigger linkage; sensitivity; detonation ... See more keywords
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04956-1
Abstract: A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact… read more here.
Keywords: sensitivity; homo lumo; impact sensitivity; lumo gaps ... See more keywords
A new insight into the energetic co-agglomerate structures of attractive nitramines
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2021.130472
Abstract: Abstract A new method of atmospheric co-agglomeration of energetic micro-particles has been applied to the preparation of the co-agglomerates of 1,3,5-trinitrobenzene-2,4-diamine (DATB) with 1,3,5-trinitro-1,3,5-triazine (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetraazoctane (HMX), cis-1,3,4,6-tetranitrooctahydroimidazo[4,5–d]imidazole (BCHMX) or 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12- hexaazaisowurtzitane (CL-20). The possible… read more here.
Keywords: agglomerate structures; insight energetic; new insight; sensitivity ... See more keywords
Preparation of the core-shell HMX@CS microparticles by biological excitation: excellent hydrophobic-oleophilic properties and decreased impact sensitivity effectively
Sign Up to like & getrecommendations! Published in 2021 at "Defence Technology"
DOI: 10.1016/j.dt.2021.05.006
Abstract: Abstract Inspired by the phenomenon of superhydrophobic plants and animals in nature, 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX)@copper stearate (CS) core-shell composites with similar properties was prepared. A rough shell layer on the surface of the HMX was observed… read more here.
Keywords: shell; hmx; impact sensitivity; core shell ... See more keywords
Influences of different surfaces on anisotropic impact sensitivity of hexahydro-1,3,5-trinitro-1,3,5-triazine
Sign Up to like & getrecommendations! Published in 2017 at "Vacuum"
DOI: 10.1016/j.vacuum.2017.02.022
Abstract: Abstract A theoretical study is shown for the structural, electronic, mechanical and surface properties of α-type hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the framework of near-first-principles density-functional theory. The calculated results indicate that α-RDX is an insulator material… read more here.
Keywords: hexahydro trinitro; sensitivity; trinitro triazine; anisotropic impact ... See more keywords
Anisotropic Impact Sensitivity of Metal-Free Molecular Perovskite High-Energetic Material (C6H14N2)(NH2NH3)(ClO4)3 by First-Principles Study
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c00878
Abstract: Density functional theory simulations were carried out to investigate energetic molecular perovskite (C6H14N2)(NH2NH3)(ClO4)3 which was a new type energetic material promising for future application. The electronic properties, surface energy, and hydrogen bonding of (100), (010),… read more here.
Keywords: molecular perovskite; impact sensitivity; sensitivity; c6h14n2 nh2nh3 ... See more keywords
Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?
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DOI: 10.1039/d2ra05062e
Abstract: Impact sensitivity engineering of high-energy molecular crystals requires accurate predictive models. For this purpose, the promising multi-phonon based approach is selected, assessing a bit more its strengths and weaknesses. Presently used with high-quality phonon calculations… read more here.
Keywords: impact sensitivity; phonon bath; sensitivity; molecular crystals ... See more keywords
Drop-hammer impact sensitivity and damage effect of two PTFE-matrix reactive materials
Sign Up to like & getrecommendations! Published in 2019 at "AIP Advances"
DOI: 10.1063/1.5119825
Abstract: To study the impact sensitivity and damage effect of PTFE-matrix energetic materials, PTFE-matrix specimens and liners were prepared by molding-vacuum sintering to carry out drop-hammer and impact experiments. The results show that the two metal… read more here.
Keywords: ptfe; energy; effect; damage effect ... See more keywords