Validation of improved simple method for prediction of activation energy of the thermal decomposition of energetic compounds

Keshavarz, Mohammad Hossein; Zohari, Narges; Seyedsadjadi, Seyed Abolfazl

doi:10.1007/s10973-013-3022-6

Cited by 29 publications

(15 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Activation energy can be defined as the minimum energy required to start a chemical reaction, which can be predicted by equation (4) based on the isothermal manometric method with a glass compensating manometer of the Bourdon type, which can be called Soviet Manometric Method (SMM):

true E_{a} = 166.36 + 2.85 a - 21.2 n_{OH} + 31.98 E^{+}_{non - add} - 44.93 E^{-}_{non - add}

…”

Section: Resultsmentioning

confidence: 99%

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

Keshavarz

Abadi

2018

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

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.

show abstract

true E_{a} = 166.36 + 2.85 a - 21.2 n_{OH} + 31.98 E^{+}_{non - add} - 44.93 E^{-}_{non - add}

…”

Section: Resultsmentioning

confidence: 99%

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

Keshavarz

Abadi

2018

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

show abstract

“…The predicted impact sensitivity for amino derivatives of 2,4,6-trinitrophenyl, e.g., PAM, DATB, and TATB, by the new proposed correlation is consistent with experimental data. However, the results predicted using Equation 1 have confirmed that increasing the number of amino substitution groups in the TNP ring has an important contribution in predicting their impact and electrostatic sensitivities as well as their thermal stability parameters [12,30,31]. Kočί et.al.…”

Section: Definition Of F Ismentioning

confidence: 89%

“…Also it was shown that the presence of amino group substitutions in the TNP ring can enhance the thermal stability and reduce the impact sensitivity [12,30]. Thus TATB is very insensitive to impact stimuli [31].…”

Section: Definition Of F Ismentioning

confidence: 99%

The Relationship between Impact Sensitivity of Nitroaromatic Energetic Compounds and their Electrostatic Sensitivity

Zohari

Seyedsadjadi

Marashi-Manesh

2016

Cent. Eur. J. Energ. Mater.

Self Cite

View full text Add to dashboard Cite

This study presents a linear relationship between the impact sensitivity of nitroaromatic energetic compounds and their electric spark sensitivity. The methodology assumes that the impact sensitivity of a nitroaromatic energetic compound with the general formula CaHbNcOd can be expressed as a function of the electrostatic sensitivity, the number of NH2 group substitutions in the 2,4,6-trinitrophenyl ring and non-additive structural parameters. The root mean square and absolute standard deviation of a newly introduced correlation were respectively found to be 2.4 and 2.0 for 27 nitroaromatic energetic compounds. The proposed new correlation was also tested for 7 additional nitroaromatic energetic compounds, which have complex molecular structures such as 1-(2,4,6-trinitrophenyl)-5,7-dinitrobenzotriazole and 1,3,7,9-tetranitrophenoxazine.

show abstract

“…Thermodynamically, the decomposition process also depends on the stability of the decomposition products or intermediates generated. Although there are many factors affecting the molecular thermal stability including molecular bond order [30,31], configuration and total energy [32], activation energy [33], transition state stability [34], and heating rate, etc. Molecular bond order still can be used as simple criterion of thermal stability for analogous compounds with similar molecular structure, size, and energy.…”

Section: Quantum Chemical Calculation Of Purines and Purine Nucleosidmentioning

confidence: 99%

Study on the molecular structure and thermal stability of purine nucleoside analogs

Wang

You

2015

Journal of Analytical and Applied Pyrolysis

View full text Add to dashboard Cite

Validation of improved simple method for prediction of activation energy of the thermal decomposition of energetic compounds

Cited by 29 publications

References 35 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

The Relationship between Impact Sensitivity of Nitroaromatic Energetic Compounds and their Electrostatic Sensitivity

Study on the molecular structure and thermal stability of purine nucleoside analogs

Contact Info

Product

Resources

About