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High Energy Density Materials (high + energy_density_material)

Distribution by Scientific Domains

Chemistry	100%

Selected Abstracts

High Energy Density Materials from Azido Cyclophosphazenes.

CHEMINFORM, Issue 5 2006
K. Muralidharan
Abstract For Abstract see ChemInform Abstract in Full Text. [source]

Ab initio Calculations on Al2N4 and AlNn (n = 4 to 7): Potential Precursors of High Energy Density Materials.

CHEMINFORM, Issue 47 2002
Edmond P. F. Lee
No abstract is available for this article. [source]

Energetic Ethylene- and Propylene-Bridged Bis(nitroiminotetrazolate) Salts

CHEMISTRY - A EUROPEAN JOURNAL, Issue 13 2009
Young-Hyuk Joo Dr.
Abstract High energy density materials with ethylene- and propylene bis(5-nitroiminotetrazolate) as the anions are reported; all salts were fully characterized by IR, and 1H, 13C, and 15N NMR spectroscopy as well as elemental analyses. In addition, the heats of formation (,Hf) and the detonation pressures (P) and velocities (D) were calculated. The synthesis and detonation properties of high energy density materials with ethylene- and propylene bis(nitroiminotetrazolate) as the anions are reported; all salts were fully characterized by IR, and 1H, 13C, and 15N NMR spectroscopy as well as elemental analyses. In addition, the heats of formation (,Hf) were calculated with the Gaussian 3.0 suite of programs. By using the experimental values for the densities of the nitroiminotetrazolate salts, the detonation pressures (P) and velocities (D) were calculated using Cheetah 5.0. [source]

Theoretical studies on four-membered ring compounds with NF2, ONO2, N3, and NO2 groups

JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 4 2008
Xiao-Wei Fan
Abstract Density functional theory (DFT) method has been employed to study the geometric and electronic structures of a series of four-membered ring compounds at the B3LYP/6-311G** and the B3P86/6-311G** levels. In the isodesmic reactions designed for the computation of heats of formation (HOFs), 3,3-dimethyl-oxetane, azetidine, and cyclobutane were chosen as reference compounds. The HOFs for N3 substituted derivations are larger than those of oxetane compounds with ONO2 and/or NF2 substituent groups. The HOFs for oxetane with ONO2 and/or NF2 substituent groups are negative, while the HOFs for N3 substituted derivations are positive. For azetidine compounds, the substituent groups within the azetidine ring affect the HOFs, which increase as the difluoroamino group being replaced by the nitro group. The magnitudes of intramolecular group interactions were predicted through the disproportionation energies. The strain energy (SE) for the title compounds has been calculated using homodesmotic reactions. For azetidine compounds, the NF2 group connecting N atom in the ring decrease the SE of title compounds. Thermal stability were evaluated via bond dissociation energies (BDE) at the UB3LYP/6-311G** level. For the oxetane compounds, the ONO2 bond is easier to break than that of the ring CC bond. For the azetidine and cyclobutane compounds, the homolysises of CNX2 and/or NNX2 (X = O, F) bonds are primary step for bond dissociation. Detonation properties of the title compounds were evaluated by using the Kamlet,Jacobs equation based on the calculated densities and HOFs. It is found that 1,1-dinitro-3,3-bis(difluoroamino)-cyclobutane, with predicted density of ca. 1.9 g/cm3, detonation velocity (D) over 9 km/s, and detonation pressure (P) of 41 GPa that are lager than those of TNAZ, is expected to be a novel candidate of high energy density materials (HEDMs). The detonation data of nitro-BDFAA and TNCB are also close to the requirements for HEDMs. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 [source]

ChemInform Abstract: Dinitrogen Difluoride Chemistry.

CHEMINFORM, Issue 42 2010
Characterization of N2F+Sn2F9 -, F2N=N, High-Level Electronic Structure Calculations of cis-N2F, Improved Syntheses of cis-, Mechanism of the trans, Ordered Crystal Structure of N2F+Sb2F11 -, Synthesis, cis Isomerization of N2F2., trans-N2F
Abstract Improved methods for the synthesis of N2F+ salts, which are key precursors to new high energy density materials, such as N5+ salts, are reported. [source]