Thermochemical, Sensitivity and Detonation Characteristics of New Thermally Stable High Performance Explosives

Keshavarz, Mohammad Hossein; Esmailpour, Karim; Zamani, Mehdi; Roknabadi, Akbar Gholami

doi:10.1002/prep.201500017

Cited by 19 publications

(14 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Whether an energetic compound can be extensively used as an explosive or propellant depends on the quality of the molecular characteristics, in terms of detonation velocity, detonation pressure, explosion heat, and material density. Lately, some theoretical and experimental work has been completed for detonation analysis of energetics; for instance, Samuels et al utilized Jaguar thermochemical equation of state programs to calculate the detonation velocity to within a 2% error as compared with conventional explosives, while Roknabadi et al probed the thermochemical and detonation characteristics of nitroazacubane compounds . With regards to performance evaluation of energetic materials, the Kalmet‐Jacobs empirical formula is most often employed, together with well‐accepted estimation outputs (Equations ).…”

Section: Introductionmentioning

confidence: 99%

“…Politzer et al employed density functional theory (DFT) with the 6‐31G(d,p) method to calculate the gaseous enthalpy of formation of high‐energy compounds, then combined the related gaseous formation enthalpy with the experimental vaporization heat and sublimation heat to obtain the respective liquid and solid enthalpies of formation . Keshavarz et al performed DFT calculations and used electrostatic potential analysis to obtain the enthalpy of formation of some explosives . Adeyemo et al presented a hybrid support vector regression and gravitational search algorithm technique, which performed better than the methods described in previous older literature .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical modeling of the chemical synthesis and detonation performance of polynitrocubane derivatives

Liu

Lin

2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Theoretical work was performed based on experimental methods described in the literature to simulate and explore feasible routes for the synthesis of energetic octanitrocubane (ONC) and polynitrocubane derivatives. In respective gaseous and liquidous environments, using cubane as the raw material, ONC was successfully synthesized through carboxylation, amination, oxidation and nitration stages, and the related reaction energy barriers were simultaneously acquired. In particular, the polyparametric calibrated gaseous molecular formation enthalpy and the group additivity approach‐estimated molecular density were incorporated using the Kamlet‐Jacobs equation to evaluate the detonation performance of polynitrocubane derivatives. Some high‐energy‐density derivatives were found to have superior characteristics as compared with traditional hexagon (RDX) and octagon (HMX) explosives.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical modeling of the chemical synthesis and detonation performance of polynitrocubane derivatives

Liu

Lin

2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Since energetic derivatives of nitrogen-rich heterocyclic materials have usually more than 50 wt.% nitrogen, they are called high nitrogen content (HNC) materials [4]. Different predictive methods can be used to design high-performance HNC explosives with desirable physicothermal, detonation and combustion properties as well as low sensitivities [3,[5][6][7][8][9][10][11]. Due to the importance of the condensed phase heats of formation of HNCs, several methods, including group additivities and quantitative structure-property relationships (QSPR), have been used in recent years [12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Accurate Prediction of the Condensed Phase (Solid or Liquid) Heat of Formation of Triazolium-based Energetic Ionic Salts at 298.15 K

Jafari¹,

Davtalab²,

Keshavarz³

et al. 2018

Cent. Eur. J. Energ. Mater.

View full text Add to dashboard Cite

A novel method is introduced for the reliable prediction of the condensed phase (solid or liquid) heat of formation (Δf H θ (c)) of triazolium-based energetic ionic salts (EISs) at 298.15 K. It is based on the influence of some specific elemental compositions of cations and anions as additive parts. Two correcting functions, as non-additive quantities, are also used to adjust the first part. The coefficients of the specific elemental compositions of cations and anions in the new correlation, with a negative sign as well as a negative correcting function in the triazolium-based EISs, can decrease the value of Δf H θ (c) for the corresponding EISs. The reported Δf H θ (c) values of 57 different triazolium-based EISs were used to derive the new model. For 34 triazolium-based EISs, where the outputs of quantum mechanical methods were available, the Root Mean Squared Error (RMSE) of the new model was 156.0 kJ/mol. Meanwhile, the RMSE of complicated quantum mechanical methods is very large, i.e. 298.0 kJ/mol. The high reliability of the new model was also confirmed for a further 5 complex triazolium-based EISs as compared to the results of quantum mechanical calculations.

show abstract

“…It was indicated that suitable DFT and empirical methods can be used to obtain different properties [18][19][20][21]. The purpose of the presented work is to introduce five high performance derivatives of tetrazole ( Figure 1).…”

Section: Introductionmentioning

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Thermochemical, Sensitivity and Detonation Characteristics of New Thermally Stable High Performance Explosives

Cited by 19 publications

References 19 publications

Theoretical modeling of the chemical synthesis and detonation performance of polynitrocubane derivatives

Theoretical modeling of the chemical synthesis and detonation performance of polynitrocubane derivatives

Accurate Prediction of the Condensed Phase (Solid or Liquid) Heat of Formation of Triazolium-based Energetic Ionic Salts at 298.15 K

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

Contact Info

Product

Resources

About