A new method for predicting the heats of combustion of polynitro arene, polynitro heteroarene, acyclic and cyclic nitramine, nitrate ester and nitroaliphatic compounds

This work introduces eight novel cyclic nitramine derivatives of energetic compounds as high performance energetic compounds. Assessments of physicothermal, detonation and combustion properties as well as sensitivities with respect to external stimuli impact, friction and shock are done for these compounds. The method of density functional theory (DFT) at B3LYP/6‐31G (d,p) as well as the best available predictive methods are used for prediction of 20 different parameters including crystal density, solid phase heat formation, Gibbs free energy of formation, activation energy, heat of sublimation, melting point, enthalpy of fusion, entropy of fusion, heat of combustion, heat of detonation, temperature of detonation, specific impulse, velocity of detonation, detonation pressure, Gurney velocity, power, brisance, heat sensitivity, impact sensitivity, friction sensitivity and shock sensitivity. These properties are compared with corresponding measured or calculated data of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (HMX) and 2,4,6,8‐tetranitro‐1H,5H‐2,4,6,8‐tetraazabicyclo [3.3.0] octane (BCHMX) as two high performance nitramines. Among the introduced cyclic nitramines, it shown that N,N‐bis(1,3,4,6‐tetranitrooctahydroimidazo[4, 5‐d]imidazol‐2‐yl) nitramide is a good candidate of high performance nitramine where its sensitivity with respect to impact, friction and shock is close to BCHMX.

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“…Heat of combustion (Δ H Comb ) estimates the potential fire hazards of chemicals once they ignite and burn that can be calculated as:

true - Δ H_{Comb} = 418.3 a + 109.7 b + 107.5 c + 67.88 d - 237.2 D e c + 89.42 I n c

…”

Section: Resultsmentioning

confidence: 99%

Novel Organic Compounds Containing Nitramine Groups Suitable as High‐Energy Cyclic Nitramine Compounds

Keshavarz

Abadi

2018

ChemistrySelect

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“…The condensed phase heat of formation [D f H8(c)] of an energetic compound at 298.15 K. It is an essential input pa- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 rameter to assess performance properties of explosives and propellants such as heat of detonation [29] and power [30]. Higher positive value of D f H8(c) provides higher heat of combustion [31] and energy level of the molecule [32] as well as higher released energy upon detonation and detonation temperature [5,33,34]. For high nitrogen content energetic compounds with general formula C a H b N c O d , it was found that the optimized correlation can be given as [35]: where D f H8(c) is in kJ mol À1 ; IF and DF are two variables the presence of amino groups (ÀNH 2 ) contributes in DF can reduce the value of D f H8(c).…”

Section: Condensed Phase Heat Of Formationmentioning

confidence: 99%

Introducing Novel Tetrazole Derivatives as High Performance Energetic Compounds for Confined Explosion and as Oxidizer in Solid Propellants

Keshavarz

Abadi

Esmaeilpour

et al. 2017

Propellants Explo Pyrotec

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This paper introduces five novel high-nitrogen content (N > 50%) tetrazole derivatives with desirable physicothermal properties, high detonation and combustion performance as well as suitable sensitivities with respect to external stimuli electric spark and heat. Suitable density functional theory (DFT) and empirical methods were used to predict their crystal density, melting point, condensed phase heat of formation, enthalpy of fusion, Gibbs free energy of formation, velocity of detonation, detonation pres-sure, Gurney velocity, heat of detonation, power (strength), brisance, impact sensitivity, electric spark sensitivity, heat sensitivity and specific impulse. Two compounds 5,5'-[(1Z,5Z)-3,4-dinitrohexaaza-1,5-diene-1,6-diyl]bis(1-nitro-1Htetrazole) and 3,3',7,7'-tetranitro-3,3a,3',3'a-tetrahydro-7H,7'H-6,6'-bitetrazolo [1,5-e]pentazine as compared to the other new derivatives can be introduced as high performance explosives for confined explosion and oxidizers in solid propellants.Keywords: Tetrazole derivative · High-nitrogen content material · High performance · Physicothermal property 2 Materials and Methods For prediction of crystalline densities of the new compounds 1 to 5, a new method on the basis of DFT at the B3LYP/6-31G(d,p) with the Gaussian program package was used [22,23]. The best available new and reliable empirical [a] M.

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“…This system is an integrated one that can handle data manipulation, graphing, and calculations. The visual interface was developed using the GUI (Graphical User Interface) of MATLAB [16,17].…”

Section: System Environmentmentioning

confidence: 99%

Design and Application of a Data Analysis System for an Oxygen Bomb Calorimeter

Ma¹

2016

AJAC

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Based on the theory of determining heat values using an oxygen bomb combustion method, a data analysis system for oxygen bomb combustion was developed using MATLAB visual programming technology. This system can analyze data for the combustion and enthalpy of the decomposition for organic materials, the enthalpy of formation of volatile liquid materials such as gasoline, aviation kerosene, alcohol, and benzene, as well as for materials having lower heat values such as honey and ethanol, and even complex solid materials such as coal, sludge, waste, architectural materials, and concrete. This new data analysis system can very accurately determine the temperature variation in combustion, and then display the interrelated data on a display screen. Practical mathematical models and methods are listed in the paper. Our research will prove valuable for developing new applications for oxygen bomb technology and solving practical problems involving thermodynamics.

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A new method for predicting the heats of combustion of polynitro arene, polynitro heteroarene, acyclic and cyclic nitramine, nitrate ester and nitroaliphatic compounds

Cited by 21 publications

References 23 publications

Novel Organic Compounds Containing Nitramine Groups Suitable as High‐Energy Cyclic Nitramine Compounds

Novel Organic Compounds Containing Nitramine Groups Suitable as High‐Energy Cyclic Nitramine Compounds

Introducing Novel Tetrazole Derivatives as High Performance Energetic Compounds for Confined Explosion and as Oxidizer in Solid Propellants

Design and Application of a Data Analysis System for an Oxygen Bomb Calorimeter

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