A novel method for risk assessment of electrostatic sensitivity of nitroaromatics through their activation energies of thermal decomposition

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

doi:10.1007/s10973-013-3328-4

Cited by 26 publications

(9 citation statements)

References 26 publications

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“…Thus, these E ES values for nitramines logically correlate with 15 NN MR chemical shifts of nitrogen atoms of the primarily reacting nitrog roup and with the charges on these atoms [ 19].I na na ttempt at classifyingt he reaction center in molecules of polynitro arenes by means of 13 CN MR chemicals hifts of the "bearers" of primarily leavingn itro groups (see Figure 2), logical dependencies were observed, especially in the case of derivatives whose primarily reacting nitro group is conjugated with the rest of the molecule [1,21,113].A nanalogous relationship with 15 NN MR chemical shifts of nitrogen atomso f the primarily reacting nitro groupi nalarger group of polynitro arenes is presented in Figure 3. The reverses emi-loga-rithmic relationship betweent he E ES values and dissociation energies DH(NÀN) in nitramines [19] has beeni nterpreted by Türker [105]. This trend is the opposite of the analogous relationship for the RDAD results [19].T he E ES values also correlate with heats of fusion for the nitramines studied, probably due to the influence of dislocations in theirc rystals on electric spark sensitization.…”

Section: Electric Spark Sensitivitymentioning

confidence: 91%

“…[95].E ven though results from the RDAD instrument also correlate very well with the moleculars tructure of polynitro compounds [1,19,21,98,99] they cannot be taken as values of a" pure" (real) electric spark sensitivity.I ti si mportant that the semilogarithmicr elationship between the E ES values and dissociation energies DH(NÀN) in nitramines is directly proportional [19].T he relationship of the results from both these instruments (i.e. RDAD and ESZ KTTV) is representedb y ab roken-line [19] for nitramines and full lines for polynitro arenes [20].T he majority of published papers aboutp rediction of the electric spark sensitivity (see for example [98][99][100][101][102][103][104][105][106]) are basedo nt he results using the RDAD apparatus [21,95,[107][108][109][110][111].…”

Section: Electric Spark Sensitivitymentioning

confidence: 99%

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Sensitivity and Performance of Energetic Materials

Zeman

Jungová

2016

Propellants Explo Pyrotec

210

127

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Abstract. This paper provides an overview of the main developments over the past nine years in the study of the sensitivity of energetic materials (EM) to impact, shock, friction, electric spark, laser beams and heat. Attention is also paid to performance and to its calculation methods. Summaries are provided of the relationships between sensitivity and performance, the best representations for the calculation methods of performance being the volume heat of explosion or the product of crystal density and the square of detonation velocity. On the basis of current knowledge, it is possible to state that a single universal relationship between molecular structure and initiation reactivity does not yet exist. It is confirmed that increasing the explosive strength is usually accompanied by an increase in the sensitivity. In the case of nitramines this rule is totally valid for friction sensitivity, but for impact sensitivity there are exceptions to the rule, and with 1,3,5-trinitro-1,3,5-triazepane, 1,3,5-trinitro-1,3,5-triazinane, β−1,3,5,7-tetranitro-1,3,5,7-tetrazocane and the α−, β− and ε−polymorphs of 2, 4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane the relationship works in the opposite direction. With respect to the QSPR approach there might be reasonably good predictions but it provides little insight into the physics and chemistry involved in the process of initiation.

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Section: Electric Spark Sensitivitymentioning

confidence: 91%

Section: Electric Spark Sensitivitymentioning

confidence: 99%

Sensitivity and Performance of Energetic Materials

Zeman

Jungová

2016

Propellants Explo Pyrotec

210

127

View full text Add to dashboard Cite

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“…These data have been used in recent years for the development of predictive methods for nitramines [14][15][16][17][18][19] and polynitroarenes [20][21][22]. Furthermore, the reported electric spark sensitivities based on the output from RDAD instruments have also been correlated with detonation performance [12,[23][24][25][26], impact sensitivity [27,28], thermal stability [29][30][31][32][33], and shock sensitivity [34,35]. Most of the available predictive methods and the new computer code EMDB [36] for the prediction of electric spark sensitivity are based on data reported for the old RDAD instrument.…”

Section: Introductionmentioning

confidence: 99%

A Novel Approach for the Prediction of Electric Spark Sensitivity of Polynitroarenes Based on the Measured Data from a New Instrument

Keshavarz¹

2019

Cent. Eur. J. Energ. Mater.

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This paper introduces two novel correlations for the assessment of the electric spark sensitivity of polynitroarenes based on a new instrument, marked as ESZ KTTV, which gives more reliable experimental data than a previous old system, marked as RDAD. The first correlation used the number of oxygen and chlorine atoms, as well as a correcting function that increases the predicted results based on elemental composition. Since the relationship between the measurements from ESZ KTTV and RDAD is not unequivocal, a second correlation can convert the reported data based on the RDAD system to the ESZ KTTV instrument. The second correlation can be applied to many available predictive methods, and provides the estimated results based on the RDAD instrument. For 34 polynitroarenes, where experimental values from both the RDAD and the ESZ KTTV instruments were available, the values of the root-mean-square deviation (RMSD) for the first and second correlations were 43.9 mJ and 36.0 mJ, respectively. Thus, due to the larger uncertainty in the measured data of the old RDAD system, both correlations provide more reliable data based on the ESZ KTTV instrument.

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“…Various stimuli may result from decomposition or self‐initiation, during handling, storage and the use when working with a new energetic compound . Impact and electric spark are two well‐known stimuli, which depend on the ease with which a detectable reaction of any kind can be initiated . There are many problems in synthesis and testing of a new energetic compound before its development.…”

Section: Introductionmentioning

confidence: 99%

A General Relationship between Electric Spark and Impact Sensitivities of Nitroaromatics and Nitramines

Ferdowsi

Yazdani

Omidkhah

et al. 2018

Zeitschrift anorg allge chemie

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Abstract. Two well‐known stimuli for initiation of energetic compounds are electric spark and impact, which are closely related to many accidents in working places. It is valuable to correlate electric spark sensitivity and impact sensitivity of an energetic compound through its molecular moieties. A general approach is introduced to correlate electric spark and impact sensitivities of energetic compounds including nitroaromatics and nitramines by the use of three structural functions. The predicted results of the novel model for 45 energetic compounds containing 31 nitroaromatics and 14 nitramines are compared with two of the best available models, which are based on complex quantum mechanical approaches. The root‐mean‐square (RMS) and maximum deviations of the new model are 1.31 and 2.97 J, respectively, which are lower than total predictions by two quantum mechanical models. For further 9 energetic compounds containing complex molecular structures, where the calculated electric spark sensitivities by quantum mechanical approaches were not available, the estimated electric spark sensitivities by the new model are close to experimental data, i.e. the RMS and maximum deviations are 1.12 and 1.58 J, respectively.

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A novel method for risk assessment of electrostatic sensitivity of nitroaromatics through their activation energies of thermal decomposition

Cited by 26 publications

References 26 publications

Sensitivity and Performance of Energetic Materials

Sensitivity and Performance of Energetic Materials

A Novel Approach for the Prediction of Electric Spark Sensitivity of Polynitroarenes Based on the Measured Data from a New Instrument

A General Relationship between Electric Spark and Impact Sensitivities of Nitroaromatics and Nitramines

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