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    Wyświetlanie 1-8 z 8
    Tytuł:
    Some High Nitrogen Derivatives of Nitrotetrazolylimidazole as New High Performance Energetic Compounds
    Autorzy:
    Zohari, N.
    Keshavarz, M. H.
    Seyedsadjadi, S. A.
    Powiązania:
    https://bibliotekanauki.pl/articles/358162.pdf
    Data publikacji:
    2014
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    nitrotetrazolyl-imidazole
    high energy material
    performance
    safety
    thermochemical property
    Opis:
    This work introduces important properties of some new derivatives of nitrotetrazolyl-imidazole as high nitrogen energetic compounds, which are evaluated and discussed using some reliable models. The predicted properties are also compared with 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX). It is shown that some of these compounds can be seen as interesting organic explosives with relatively high performance and low sensitivity, which could be used for important industrial applications. Since some of the new compounds have a relatively good oxygen balance, the calculated specific impulses confirm that these compounds can be considered as suitable oxidizers in solid propellants.
    Źródło:
    Central European Journal of Energetic Materials; 2014, 11, 3; 349-362
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Investigation of the Influence of Cooling Salts upon the Explosive Performance of Emulsion Explosives
    Autorzy:
    Papliński, A.
    Maranda, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/358849.pdf
    Data publikacji:
    2015
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    emulsion explosives
    cooling salts
    explosion temperature and energy
    Opis:
    Emulsion explosives modified by the addition of cooling salts have been investigated. Sodium chloride and ammonium chloride were added as cooling agents. The research was carried out to develop emulsion explosives that can be applied in the coal mining industry. The particular requirements for the considered explosives must ensure a low hazard degree when used in the presence of coal dust and/or methane. Experimental determination of the detonation velocity confirmed that the satisfactory performance of the investigated emulsion explosives, modified by the addition of these cooling salts, was preserved. In all of the investigated samples, the detonation velocity was about 4500 m/s, with salt contents of about 10-15%. In order to explore the thermodynamic characteristics of the investigated explosives, the chemical composition as well as the state parameters of the detonation and explosion products were evaluated. In these analyses, the cooling additives were allowed to become involved in chemical reactions during the attainment of thermodynamic equilibrium in the reacting mixture. The results obtained show reciprocal relations between the partial loss of explosive performance (diminution in explosion energy and lowering of the amount of products in the gaseous phase) and the desired reduction in temperature of the explosion products.
    Źródło:
    Central European Journal of Energetic Materials; 2015, 12, 3; 523-535
    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
    Tytuł:
    Computational Investigation on the Structure and Performance of Novel 4,7-dinitro-furazano-[3,4-d]-pyridazine Derivatives
    Autorzy:
    Wang, K.
    Shu, Y.
    Liu, N.
    Ding, X.
    Wu, Z.
    Lu, Y.
    Powiązania:
    https://bibliotekanauki.pl/articles/358090.pdf
    Data publikacji:
    2017
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    4,7-dinitro-furazano-[3,4-d]-pyridazine
    heat of formation
    density
    detonation performance
    bond dissociation energy
    Opis:
    Seven novel energetic 4,7-dinitro-furazano-[3,4-d]-pyridazine derivatives were designed, and their optimized structures and performances were studied by density functional theory (DFT) at B3LYP/6-311g(d,p) level. The detonation performances were estimated by the Kamlet-Jacobs equations. The results show that these compounds have high crystal densities (1.818-1.925 g·cm−3), detonation velocities (8.51-9.56 km·s−1) and detonation pressures (32.28-41.70 GPa). The bond dissociation energies (BDEs) of the weakest bond (N–O bond) vary from 70.889 kJ·mol−1 to 173.283 kJ·mol−1, and some of them exhibit higher BDEs than that of RDX (N–NO2 bond, 149.654 kJ·mol−1) and HMX (N–NO2 bond, 154.905 kJ·mol−1). M4 and M5 exhibit similar and higher detonation performance than RDX (8.81 km·s−1, 34.47 GPa). The detonation performance of M7 (9.56 km·s−1, 41.70 GPa) even surpasses that of HMX (9.10 km·s−1, 39.00 GPa). Otherwise, the specific impulse values of M1-M7 (266-279 s) outperform HMX (266 s) by 0-13 s, which indicates that M1-M7 may show better performance as monopropellants. It is concluded that density, heat of formation, stability, detonation performance and specific impulse of the designed compounds depend on the position and number of the N→O oxidation bonds.
    Źródło:
    Central European Journal of Energetic Materials; 2017, 14, 1; 26-46
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Comparative Theoretical Investigation on Energetic Substituted Furazanyl Ethers
    Autorzy:
    Liu, N.
    Wang, K.
    Shu, Y.
    Zeman, S.
    Wang, B.
    Wang, W.
    Powiązania:
    https://bibliotekanauki.pl/articles/358622.pdf
    Data publikacji:
    2018
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    furazanyl ethers
    heats of formation
    bond dissociation energy
    detonation performance
    melting point
    Opis:
    Furazanyl ether has great potential to be an important candidate as a casting explosive and energetic plasticizer. The density functional theory (DFT) method was used to investigate the heats of formation (HOFs), molecular stability, detonation performance and melting point of a series of substituted furazanyl ethers at B3LYP/6-311G(d,p) level. The results show that the introduction of –N3 or –N(O)=N– groups significantly improves the HOFs values of the derivatives. The bond dissociation energies (BDEs) were analyzed, showing that the N–O bond in the furazan ring is the weakest for most compounds and the ring is vulnerable to cleavage in thermal decomposition. The calculation of density, detonation velocities and detonation pressures suggests that the substitution of –NF2, –CF(NO2)2, furoxan or –N(O)=N– group is an effective method for enhancing their detonation performance. The melting points were determined according to the variation of specific heat capacity, and good estimates were obtained in comparison with the available experimental data. Taking into account the detonation performance and melting point, four compounds are favoured for application in melt cast explosive or energetic plasticizers.
    Źródło:
    Central European Journal of Energetic Materials; 2018, 15, 1; 47-71
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Theoretical Simulations on Physicochemical Performance of Novel High-energy BHDBT-based Propellants
    Autorzy:
    Wang, Ke
    Huang, Hai-tao
    Xu, Hui-xiang
    Li, Huan
    Li, Jun-qiang
    Fan, Xue-zhong
    Pang, Wei-qiang
    Powiązania:
    https://bibliotekanauki.pl/articles/27787879.pdf
    Data publikacji:
    2021
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    molecular dynamic
    BHDBT
    migration
    mechanical properties
    safety
    Opis:
    Based on Energy Calculation Star program and molecular dynamic method, three designed 2,3-bis(hydroxymethyl)-2,3-dinitro-1,4-butanediol tetranitrate-based (BHDBT) propellants are firstly reported and their physicochemical performance are investigated. Results suggest that compared with HMX-based and CL-20-based propellants, the specific impulses of all BHDBT-based propellants surpass or approximate 280 s, which indicates the latter have the potential to be high-energy propellants. The diffusion coefficient of plasticizers in BHDBT-based propellant decrease as the temperature reduces, and reduce in the order: Bu-NENA > TMETN > BTTN. The densities of all BHDBT-based propellants surpass or approximate 1.7 g/cm3. The comparison of elastic constants, Poisson’s ratios and K/G values indicates that the mechanical properties of three BHDBT-based propellants increase in the order (by plasticizer): Bu-NENA < TMETN < BTTN. The bond length analysis of C–NO2 and O–NO2 bond in BHDBT suggests that the former is the trigger bond in the BHDBT-based propellants, and the safety of BHDBT-based propellants and BHDBT crystal decreases in the order: GAP/BTTN/Al/BHDBT > GAP/Bu-NENA/Al/BHDBT ≈ GAP/TMETN/Al/BHDBT > BHDBT. In conclusion, GAP/BTTN/Al/BHDBT propellant has the potential to be a novel high-energy propellant.
    Źródło:
    Central European Journal of Energetic Materials; 2021, 18, 1; 5--24
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Dft investigation of a high energy density polynitro compound, 2,2’-Bis(trinitromethyl)-5,5’-azo-1,2,3,4- tetrazole
    Autorzy:
    Lin, H.
    Zhu, S. G.
    Chen, P. Y.
    Li, K.
    Li, H. Z.
    Peng, X. H.
    Powiązania:
    https://bibliotekanauki.pl/articles/358030.pdf
    Data publikacji:
    2013
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    polynitro
    electronic structure
    thermodynamic properties
    crystal structure
    detonation performance
    stability
    Opis:
    A novel polynitro compound, 2,2’-bis(trinitromethyl)-5,5’-azo- 1,2,3,4-tetrazole, was designed and investigated at the DFT-B3LYP/6-31G(d) level. Its properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure, were predicted. This compound is most likely to crystallize in the P21 space group, and the corresponding cell parameters are Z = 2, a = 5.46 Å, b = 9.72 Å, c = 14.05 Å, α = 90°, β = 90°, γ = 90°. In addition, the detonation velocity and pressure were also estimated by using the empirical Kamlet-Jacobs equations, and were predicted to be 8.28 km/s and 31.61 GPa respectively. The oxygen balance of this compound is +13.79%, which indicates that it could serve as an oxidizer. Bond dissociation energy calculations show that the C(13)-N(21)O2 and C(14)-N(30)O2 bonds are the locations of thermal decomposition and that this compounds meets the thermal stability requirements as an exploitable explosive. Keywords: polynitro, electronic structure, thermodynamic properties, crystal structure, detonation performance, stability.
    Źródło:
    Central European Journal of Energetic Materials; 2013, 10, 3; 325-338
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Applicability of Chromatographic Methods in the Investigation of Ageing Processes in Double Base Rocket Propellants
    Autorzy:
    Matečić-Muśanić, S.
    Sućeska, M.
    Čuljak, R.
    Powiązania:
    https://bibliotekanauki.pl/articles/358695.pdf
    Data publikacji:
    2013
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
    Tematy:
    activation energy
    artifcial ageing
    DB rocket propellants
    decomposition
    Ethyl Centralite (EC)
    Gel Permeation Chromatography (GPC)
    High Performance Liquid Chromatography (HPLC)
    kinetics of degradation
    mean molecular mass of NC
    Opis:
    The ageing of double base (DB) rocket propellants is the result of chemical decomposition reactions and physical processes, causing degradation of a number of relevant propellant properties (such as reduction in stabilizer and nitroglycerine (NG) content, reduction of the mean molecular mass of nitrocellulose (NC) etc.), which is refected in a decrease in the reliable service life time of DB propellants. This is the reason why the study of processes of ageing and their consequences (effects) is so important. In this paper we have studied the kinetics of DB rocket propellant decomposition during their artifcial ageing, i.e. at elevated temperatures. The kinetic parameters were obtained by measurements of the stabilizer/Ethyl Centralite (EC) content and the mean molecular mass reduction of NC, during artifcial ageing at temperatures of 80, 85 and 90 °C. Consumption of the EC was observed using High Performance Liquid Chromatography (HPLC), whilst the reduction in the mean molecular mass of NC was monitored using Gel Permeation Chromatography (GPC). It has been shown that artifcial ageing of DB propellant causes signifcant EC consumption and a reduction in the mean molecular mass of NC, from the very beginning of ageing. EC is entirely consumed after 120 days at 80 °C, and is followed by the intensive reactions of NC decomposition. Signifcant changes in the mean molecular mass of NC starts after 60 days of ageing at 90 °C (or ~250 days at 80 °C). The results obtained from the kinetic data have shown that the activation energy of DB propellant decomposition, determined on the basis of changes in the mean molecular mass of NC is 145.09 kJ•mol-1 , whilst the activation energy of decomposition obtained on the basis of EC consumption is 142.98 kJ•mol-1 , which is consistent with available literature values [1, 2].
    Źródło:
    Central European Journal of Energetic Materials; 2013, 10, 2; 245-262
    1733-7178
    Pojawia się w:
    Central European Journal of Energetic Materials
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-8 z 8

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