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Now showing items 11-15 of 15
A Critical Investigation of Proposed Electrostatic Corrections to Quantum Mechanical Volumes: The Importance of Variation and the Irrelevance of Imbalance
(2016)
The crystal density of neutral and ionic molecular crystals is remarkably well approximated by the enclosed volume of molecular surfaces, where these surfaces are defined as regions of constant and small electron density. ...
Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics
(2020)
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, ...
Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study
(2022-04-26)
To handle energetic materials safely, it is important to have knowledge about their sensitivity. Density functional theory (DFT) has proven a valuable tool in the study of energetic materials, and in the current work, DFT ...
Smokeless GAP-RDX Composite Rocket Propellants Containing Diaminodinitroethylene (FOX-7)
(2017)
Composite rocket propellants prepared from nitramine fillers (RDX or HMX), glycidyl azide polymer (GAP) binder and energetic plasticizers are potential substitutes for smokeless double-base propellants in some rocket motors. ...
Synthesis and characterization of Al@MOF materials
(2019)
The potential impregnation of Al(0) nanoparticles in the pores of three different metal-organic frameworks (MOFs), MIL-53-Al, HKUST-1, and UiO-67, was investigated through the
suspension of the MOFs in AlH3•NMe2Et (1), ...