Toward a Physically Based Quantitative Modeling of Impact Sensitivities

Mathieu, Didier

doi:10.1021/jp311677s

Cited by 47 publications

(53 citation statements)

References 77 publications

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“…An interesting approach to impact sensitivity has been published by Mathieu [ 74].H eh as described approximate relationships between the shock sensitivity index, SI, and impact sensitivity, h 50 ,f or 156 different polynitro compounds. The SI index is defined by Equation (1): where N is the corresponding number of atoms and D d H o is the heat of reaction.T his relationship is not unambiguous and can be broken down into four sub-groups (apparently on the basis of the structural similarity of the EMs).…”

Section: Impact Sensitivity (Is)mentioning

confidence: 99%

Sensitivity and Performance of Energetic Materials

Zeman

Jungová

2016

Propellants Explo Pyrotec

222

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: Impact Sensitivity (Is)mentioning

confidence: 99%

Sensitivity and Performance of Energetic Materials

Zeman

Jungová

2016

Propellants Explo Pyrotec

222

127

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“…Terms & Conditions of access and use can be found at http://www.tandfonline.com/page/termsand-conditions INTRODUCTION Much effort is currently put into the development of a better understanding of energetic materials and the prediction of their properties [1][2][3]. Recent modeling studies are mainly focused on sensitivities [4][5][6][7][8]. Performances of conventional high explosives are most often characterized in term of detonation parameters calculated on the basis of well-established approaches, using thermochemical computer codes [9,10], empirical correlations [11,12], and quantum mechanical calculations [13].…”

Section: Please Scroll Down For Articlementioning

confidence: 99%

Prediction of Gurney Parameters Based on an Analytic Description of the Expanding Products

Mathieu

2014

Journal of Energetic Materials

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A new analytic model is introduced to predict Gurney parameters of explosives from their empirical formula, density, and formation enthalpy. It involves the H 2 O-CO 2 arbitrary, the assumption of a constant polytropic coefficient, and two empirical parameters. It is more physically grounded than previous models and proves twice more reliable, hence demonstrating that combining an analytic description of purely academic interest for hot gases with a small number of empirical parameters making up for its deficiencies proves superior to straightforward Quantitative Structure-Property Relationships (QSPR) approaches.

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“…This value is the height from where a certain weight of a given mass is dropped over a small amount of the explosive. The chance of triggering the material from this stimulus in 50% of the drops is the h 50 of the material …”

Section: Introductionmentioning

confidence: 99%

“…The chance of triggering the material from this stimulus in 50% of the drops is the h 50 of the material. [11][12][13] Establishing h 50 values without ambiguity has "led to some skepticism as to whether it is meaningful to try to relate measured sensitivities to molecular and crystalline properties, because the sensitivities depend so greatly upon the conditions under which they are determined." [10] Moreover, it is experimentally verified that sensitivity is related to some physical-chemical characteristics of the material such as size and shape of the crystals, their hardness, lattice defects, purity, and composition of the molecule thereby implying that many parameters have to be controlled or observed to determine accurately the true sensitivity values.…”

Section: Introductionmentioning

confidence: 99%

On the molecular origin of the sensitivity to impact of cyclic nitramines

Oliveira

Borges

2018

Int J of Quantum Chemistry

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Nitramine explosives can combine relative insensitivity to initiation and great energy content. In this work, based on a previous approach developed for nitroaromatic explosives, we propose four mathematical models to correlate impact sensitivity, given by the h50 value, to molecular charge properties. Fourteen cyclic nitramines were studied using Density Functional Theory (DFT). Six molecules of the set have measured h50 values, which were used to evaluate the sensitivity models. Converged DFT charge densities of the molecules were partitioned and analyzed according to the distributed multipole analysis (DMA) atom‐centered method. The sensitivity models were based on the DMA electric multipole values. The electron withdrawing role of the nitro group and the strong polarization of the charges of the nitrogen atom in the amine group were clearly identified. The influence of the electronic properties on the sensitivity of the explosives was characterized by including in the sensitivity models the charge values of the nitro or the nitramine groups and electron delocalization, the latter quantified by the DMA quadrupole values of the ring atoms. Inclusion of electron delocalization effects can improve the prediction of h50 values for two out of the five strained‐ring nitramines in the set. The charge values of the nitramine groups are the most important molecular property affecting the impact sensitivity. The h50 values of eight nitramine explosives of the set not available experimentally were computed.

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Toward a Physically Based Quantitative Modeling of Impact Sensitivities

Cited by 47 publications

References 77 publications

Sensitivity and Performance of Energetic Materials

Sensitivity and Performance of Energetic Materials

Prediction of Gurney Parameters Based on an Analytic Description of the Expanding Products

On the molecular origin of the sensitivity to impact of cyclic nitramines

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