Theoretical Shock Sensitivity Index for Explosives

Mathieu, Didier

doi:10.1021/jp209730a

Cited by 42 publications

(40 citation statements)

References 43 publications

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“…A very recent interesting work shows that bond strengths and energy content are the two primary factors determining mechanical sensitivities 98. In addition, we notice that Zeman 99 found that there is a nice relationship between the fusion heat and the impact sensitivity of polynitro arenes.…”

Section: Conclusion and Prospectmentioning

confidence: 60%

Quantum Chemistry Derived Criteria for Impact Sensitivity

Chen

Xiao

2014

Propellants Explo Pyrotec

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Energetic materials are a special and important kind of substance. Impact sensitivity, which refers to the vulnerability to explosion under external stimuli, measures the safety and reliability of an energetic material and is a critical property. Various efforts have been made to rationalize the impact sensitivity of different types of energetic materials. Since a chemical explosion is a chemical reaction dominated phenomenon, a comprehensive understanding of such explosive processes requires detailed information of chemical bonding and molecular interaction. Quantum chemistry provides a modern theory of chemical bonding and computational quantum chemistry is a powerful tool to investigate chemical phenomena. Even at the very beginning of computational quantum chemistry, researchers in the field of energetic materials have begun to apply quantum chemistry to explosive properties. In this paper we review the quantum chemistry studies on impact sensitivity and examine various quantum chemistry derived parameters used to rationalize the impact sensitivity ordering of various energetic materials.

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Section: Conclusion and Prospectmentioning

confidence: 60%

Quantum Chemistry Derived Criteria for Impact Sensitivity

Chen

Xiao

2014

Propellants Explo Pyrotec

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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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“…For nitro compounds, the additional assumption that sensitivity is determined by the weakest X−NO 2 bond led to the introduction of a theoretical sensitivity index that proves to be significantly correlated with observed sensitivities. 27,28 In the next step, all explosophore bonds were taken into consideration, rather than focusing on the weakest. This led to the present model, first restricted to nitro compounds 29 and more recently generalized to other organic materials.…”

Section: Introductionmentioning

confidence: 99%

Physics-Based Modeling of Chemical Hazards in a Regulatory Framework: Comparison with Quantitative Structure–Property Relationship (QSPR) Methods for Impact Sensitivities

Mathieu

2016

Ind. Eng. Chem. Res.

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A semiempirical model based on simple physical assumptions is rigorously compared to a combination of two recent state-of-the-art quantitative structure−property relationship (QSPR) methods for impact sensitivities of nitroaliphatic and nitramine compounds. For most datasets considered, it yields slightly better predictions than QSPR schemes, which is noteworthy, considering the fact that it relies only on three adjustable parameters and an equation developed independently of the data. Further advantages of this approach include physical interpretability, enhanced robustness, and wider applicability. Therefore, there is no doubt that such physics-based models provide valuable alternatives to the purely empirical relationships usually employed in regulatory contexts, especially in situations where experimental data are scarce.

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Theoretical Shock Sensitivity Index for Explosives

Cited by 42 publications

References 43 publications

Quantum Chemistry Derived Criteria for Impact Sensitivity

Quantum Chemistry Derived Criteria for Impact Sensitivity

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

Physics-Based Modeling of Chemical Hazards in a Regulatory Framework: Comparison with Quantitative Structure–Property Relationship (QSPR) Methods for Impact Sensitivities

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