Neural networks study on the correlation between impact sensitivity and molecular structures for nitramine explosives

Zhao, Jun; Cheng, Xinlu; Bi, He; Yang, Xinling

doi:10.1007/s11224-006-9101-6

Cited by 26 publications

(8 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As a consequence, relatively few consistent sets of gap test threshold pressures are available. On the other hand, the empirical approaches most often used to estimate H 50 require extensive data sets for their parametrization and thorough validation. − Therefore, they appear difficult to apply to the prediction of gap test threshold pressure owing to the scarcity of data available. In this context, a more physical approach is desirable.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Shock Sensitivity Index for Explosives

Mathieu

2012

J. Phys. Chem. A

View full text Add to dashboard Cite

On the basis of simple physical arguments, the ratio of the weakest bond dissociation energy of nitro compounds to their decomposition enthalpy per covalent bond is put forward as a practical shock sensitivity index. Without any empirical fitting, it correlates remarkably well (R ≥ 0.95) with shock sensitivity data reported for 16 molecules spanning the most significant families of explosive compounds. This result supports the underlying assumption that this property depends on the ability of decomposition events to propagate into the material. It demonstrates that sensitivity-structure relationships should take the energy content of the material into account. A linear regression against the present sensitivity index yields a predictive method with better performance than previous ones. Its sounder physical bases provide new insight into the molecular determinants of sensitivity and a compelling explanation for the sensitivity values reported for TATB and FOX-7.

show abstract

Section: Introductionmentioning

confidence: 99%

Theoretical Shock Sensitivity Index for Explosives

Mathieu

2012

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

“…In more recent works, multivariate approaches were preferred. For instance, Nefati et al [25], Cho et al [26], and Jun et al [27] used artificial neural networks (ANNs) with various descriptors. Li [28] also proposed models based on the CÀ ÀNO 2 bond dissociation energy and the oxygen balance.…”

Section: Introductionmentioning

confidence: 99%

Global and local quantitative structure–property relationship models to predict the impact sensitivity of nitro compounds

Fayet

Rotureau

Prana

et al. 2012

Process Safety Progress

View full text Add to dashboard Cite

International audienceNew quantitative structure-property relationships were developed to predict accurately the impact sensitivity of nitro compounds from their molecular structures. Such predictive approaches represent good alternative to complete experimental testing in development process or for regulatory issues (e.g., within the European REACH regulation). To achieve highly predictive models, two approaches were used to explore the whole diversity of nitro compounds included in a dataset of 161 molecules. In the first step, local models, dedicated to nitramines, nitroaliphatics, and nitroaromatics, were proposed. After that, a global model was developed to be applicable for the whole range of the nitro compounds of the dataset. In both cases, large series of molecular descriptors were calculated from quantum chemically calculated molecular structures, and multilinear regressions were computed to correlate them with experimental impact sensitivities. Both the global and local models could predict nitramines and nitroaliphatics in high accuracy whereas nitroaromatics were more difficult to be predicted due to their complex decomposition mechanisms. The proposed models were validated in the perspective of potential regulatory use according to the OECD principles, including internal, external validation, and the definition of their applicability domain. So, they could then be used for prediction either separately or in a consensus approach

show abstract

“…There are several reports concerning investigations of the relationship between impact sensitivity and molecular structure [19,20], bond dissociation energies [21], surface electrostatic potentials [22], friction sensitivity [23], molecular electronegativities [24,25], activation energy of thermal decomposition [26], heats of fusion [27] and particle size of energetic materials [28]. Kočί and co-workers investigated the relationship between the electrostatic sensitivity of some poly nitro compounds and their impact sensitivity [15].…”

Section: Theorymentioning

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.

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

Neural networks study on the correlation between impact sensitivity and molecular structures for nitramine explosives

Cited by 26 publications

References 39 publications

Theoretical Shock Sensitivity Index for Explosives

Theoretical Shock Sensitivity Index for Explosives

Global and local quantitative structure–property relationship models to predict the impact sensitivity of nitro compounds

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

Contact Info

Product

Resources

About