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Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties
The crystal structures of a series of nitro- and tetrazolopyrazines were modeled quantum chemically and by the atom-atom potential method and their...
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Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives
BackgroundTheoretical analysis of the novel, insensitive and high-energy density compounds based on the 1,1-dinitro-2,2-diamino-ethylene (FOX-7)...
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Quantum-Chemical Calculations of the Enthalpy of Formation for 5/6/5 Tricyclic Tetrazine Derivatives Annelated with Nitrotriazoles
AbstractThis paper presents the study of the calculated physicochemical properties of new high-energy 5/6/5 tricyclic structures, which are 1,2,3,4-...
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Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds
Density functional theory (DFT) methods were employed to design a new family of wing-like and propeller-like multi-tetrazole molecules based on the...
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Selected Literature Highlights, Books, Websites, Software, and Hardware
Specific applications of some concepts and methods are discussed. Information on the literature is provided, and the merits and capabilities of...
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Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds
ContextExplosive properties of novel potential high energy density materials of a series of 1,2-diazete-based molecules with trinitromethyl...
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Application and Development of 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF)
AbstractEnergetic materials such as furazan and furoxan exhibit superior energy performance due to their high enthalpy of formation and density....
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Recent Progress on Nitrogen-Rich Energetic Materials Based on Tetrazole Skeleton
Development of nitrogen-rich energetic materials has gained much attention because of their remarkable properties including large nitrogen content...
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Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method
Crystal defect in energetic materials will directly affect its crystal structure and physicochemical properties, including mechanical sensitivity,...
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Reinforcing effect of trifluoromethyl/amino-modified neutral polymeric bonding agents on interfacial bonding of fluoropolymer/nitramine energetic composites-based high-energy polymer bonded explosives
AbstractThe interfacial de-wetting problem of fluoropolymer/nitramine energetic composites such as F2313/RDX severely restricts their potentially...
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Regulation of external electric field on sensitivity of ICM energetic materials
Context[2,2′-Bi(1,3,4-oxadiazole)]-5,5′-dinitramide (ICM-101), 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide (ICM-102), and...
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Dinitromethyl, fluorodinitromethyl derivatives of RDX and HMX as high energy density materials: a computational study
The development of high energy density materials (HEDMs) with balanced detonation energy and sensitivity is an urgent task in the current energetic...
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Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance
ContextHigh-energy density materials (HEDMs) have emerged as a research focus due to their advantageous ultra-high detonation performance and better...
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Theoretical studies of novel high energy density materials based on oxadiazoles
In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different...
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Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts
ContextIn modern searches for the structure of high-energy-density compounds with high operational, detonation, and physicochemical...
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Theoretical research on cage-like furazan-based energetic compounds and its derivatives
In this manuscript, we reported the design and prediction of two furazan-based cage-like molecules and their derivatives using density function...
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Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF
In order to understand the thermal decomposition characteristics of 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF), the thermal decomposition reaction of...
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Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey
Theoretical study of C-H-N-O based new high energy density molecules is modeled with well-known FOX-7 (1, 1 - dinitro 2, 2 - diamino ethylene)...
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Stabilization of hexazine rings in potassium polynitride at high pressure
Polynitrogen molecules are attractive for high-energy-density materials due to energy stored in nitrogen–nitrogen bonds; however, it remains...
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Comprehensive theoretical study on safety performance and mechanical properties of 3-nitro-1,2,4-triazol-5-one (NTO)–based polymer-bonded explosives (PBXs) via molecular dynamics simulation
3-nitro-1,2,4-triazol-5-one (NTO)–based polymer-bonded explosives (PBXs) have been widely used in insensitive munitions, but the main properties of...
