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Wyszukujesz frazę "high energy density" wg kryterium: Temat


Wyświetlanie 1-5 z 5
Tytuł:
Aminonitronaphthalenes as Possible High Energy Density Materials
Autorzy:
Murawski, R. J.
Ball, D. W.
Powiązania:
https://bibliotekanauki.pl/articles/358002.pdf
Data publikacji:
2015
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
high energy density materials
aminonitronaphthalenes
density functional theory calculations
Opis:
As part of a series of studies evaluating the thermodynamic properties of new potential high energy materials, a series of calculations was performed on a variety of naphthalene molecules having amino and nitro groups. Calculations on seven aminonitronaphthalene molecules were performed, determining their minimum-energy geometries, vibrational frequencies, and energies. Enthalpies of formation were determined using atomization reactions, and subsequently enthalpies of combustion or decomposition were determined. Specific enthalpies of decomposition ranged from 4.1-4.8 kJ/g, while specific enthalpies of combustion ranged more widely, from 13 to almost 21 kJ/g. Some detonation properties of some of the derivatives rival those of current HEDMs.
Źródło:
Central European Journal of Energetic Materials; 2015, 12, 1; 3-12
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Study on Nitroimine Derivatives of Azetidine as High-Energy-Density Compounds
Autorzy:
Li, Bu-tong
Li, Lu-lin
Powiązania:
https://bibliotekanauki.pl/articles/358762.pdf
Data publikacji:
2020
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
high-energy-density compounds
Kamlet-Jacobs equations
azetidin derivatives
Opis:
A series of derivatives of azetidine were designed by stepwise replacing the hydrogen atoms of azetidine with nitroimine groups. At the G3MP2 level, the heats of formation (HOFs), bond dissociation energies (BDEs), molecular densities (ρ0), detonation velocities (D), and detonation pressures (P) of the nitroimine-substituted azetidines were investigated to look for high-energy-density compounds (HEDCs). It was found that the nitroimine-substituted azetidines have high HOFs and large BDEs, and sufficient thermal and kinetic stability. Furthermore, the covalent bond strength in the four-membered ring, accompanied by intramolecular hydrogen bonds, are the determining factors for isomer stability. Based on our calculations, derivatives E and F have better detonation performance than RDX and can be regarded as potential high-energy-density compounds. This work may provide basic information for further study of the title compounds.
Źródło:
Central European Journal of Energetic Materials; 2020, 17, 1; 107-118
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Quantum Chemical Study of Aminonitrocyclopentanes as Possible High Energy Density Materials (HEDMs)
Autorzy:
Bai, J.
Chi, W. J.
Li, L. L.
Yan, T.
Wen, X. E.
Li, B. T.
Wu, H. S.
Ma, F. L.
Powiązania:
https://bibliotekanauki.pl/articles/358101.pdf
Data publikacji:
2013
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
cyclopentane derivatives
high energy density materials
impact sensitivity
quantum chemistry
DFT
available free space
Opis:
Nitro and amine groups were introduced into the cyclopentane skeleton, and the heats of formation, detonation performance, bond dissociation energies, and impact sensitivity for these aminonitrocyclopentanes were calculated in detail at the B3LYP/6-311G** level. The results show that all of the derivatives have negative heats of formation, which are influenced by the position of the substituent groups. Their stabilities were estimated and analyzed according to their bond dissociation energies and calculated characteristic H50 values. Most of the compounds were found to have a lower impact sensitivity than HMX. Furthermore, the detonation velocities and detonation pressures were predicted via the Kamlet-Jacobs equation. Of all these aminonitrocyclopentanes, E has the best detonation properties (ρ = 2.05 g/cm3, D = 9.11 m/s, P = 39.62 GPa) and can be considered as a candidate high energy density material.
Źródło:
Central European Journal of Energetic Materials; 2013, 10, 4; 467-480
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Studies of High-nitrogen-containing Energetic Compounds Based on the s-Tetrazine Unit
Autorzy:
Man, T. T.
Wang, K.
Zhang, J.G.
Niu, X. Q.
Zhang, T. L.
Powiązania:
https://bibliotekanauki.pl/articles/358527.pdf
Data publikacji:
2013
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
high-energy-density materials (HEDMs)
substituted s-tetrazine
compounds
electronic properties
thermodynamic properties
detonation
properties
Opis:
In order to develop new high-energy-density materials (HEDMs), we have investigated 12 substituted s-tetrazine (TZ) compounds, where s-tetrazine was substituted by amino, amido and related groups. Density functional theory (DFT) was used to predict the optimized geometries, electronic structures, total energy, heats of formation (HOFs) and densities. In addition the detonation properties were evaluated by using the VLW equation of state (EOS). The standard enthalpy of formation, the Gibbs free energy, entropy and equilibrium constants were used to estimate the success of the synthetic substitution reactions, which provided theoretical support for practical work. The bond dissociation energy (BDE) of bond C-R was calculated at each stage of the substitution reaction. The calculated results showed that substitution of amino, amido and their derivatives in the TZ ring enhances the HOF values and is favorable for increasing the thermal stability. The calculated detonation properties indicated that incorporating the above groups into the TZ ring is benefcial for improving the explosive performance. Considering the detonation properties and thermal stability, the 12 derivatives may be regarded as promising candidates as high-energy-density materials (HEDMs).
Źródło:
Central European Journal of Energetic Materials; 2013, 10, 2; 171-189
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Detonation Performance of Oxygen-rich Trinitromethylsubstituted Pyrazoles: an in-silico Investigation
Autorzy:
Naithani, N.
George, B. K.
Powiązania:
https://bibliotekanauki.pl/articles/358132.pdf
Data publikacji:
2018
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
nitropyrazole
aminonitropyrazoles
detonation velocity
detonation pressure
density functional theory
high energy molecules
Opis:
A new class of high energy molecules was designed and their detonation properties were evaluated using thermo-chemical parameters obtained from quantum chemical calculations at B3LYP/6-31G(d,p) level. The designed molecules exhibited high density, positive oxygen balance and excellent detonation properties. The impact sensitivity of these molecules, in terms of H50 values, was also evaluated from structural correlations. Among these, 3,4,5-tris(trinitromethyl)1H-pyrazol-1-amine (N13) showed the highest detonation pressure (40.67 GPa) and highest detonation velocity (9.17 km/s), though it exhibited high impact sensitive (H50 = 15 cm). Interestingly, 4,5-dinitro-3-(trinitromethyl)-1H-pyrazol-1-amine (N01) (detonation pressure 39.69 GPa; detonation velocity 9.23 km/s) was found to be an ideal high energy molecule with a near zero oxygen balance. The H50 value of N01 was predicted to be 64 cm, which is higher in magnitude, indicating a lower sensitivity than that of the conventionally used RDX (H50 = 26 cm).
Źródło:
Central European Journal of Energetic Materials; 2018, 15, 4; 537-533
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-5 z 5

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