Literature DB >> 23410105

Toward a physically based quantitative modeling of impact sensitivities.

Didier Mathieu1.   

Abstract

Among the subsequent steps leading from impact to explosive decomposition in nitro compounds, the ability of early exothermic reactions to trigger the decomposition of neighboring molecules before the released energy has dissipated away is assumed to be critical. The rate of this process is roughly estimated using as inputs the energy content and the dissociation energy of the weakest X-NO2 bonds. While the sensitivity index thus obtained was previously shown to exhibit striking correlations with gap test pressures, its correlation with drop weight impact test data is poorer. Nevertheless, considering four different subsets of molecules depending on the environment of the most labile nitro groups, straightforward regressions against this sensitivity index yield a practical method to estimate impact sensitivity, whose combination of fair performance and generality is provided by no alternative approach, except purely empirical models based on extensive parametrization.

Entities:  

Year:  2013        PMID: 23410105     DOI: 10.1021/jp311677s

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  8 in total

1.  Theoretical study of the gas-phase thermolysis of 3-methyl-1,2,4,5-tetroxane.

Authors:  Mariela Inés Profeta; Jorge Marcelo Romero; Nelly Lidia Jorge; André Grand; Alfonso Hernández-Laguna
Journal:  J Mol Model       Date:  2014-05-22       Impact factor: 1.810

2.  Impact sensitivity and crystal lattice compressibility/free space.

Authors:  Peter Politzer; Jane S Murray
Journal:  J Mol Model       Date:  2014-04-23       Impact factor: 1.810

3.  Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity.

Authors:  Mingran Du
Journal:  J Mol Model       Date:  2017-12-18       Impact factor: 1.810

4.  Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules.

Authors:  Marco Aurélio Souza Oliveira; Roberta Siqueira Soldaini Oliveira; Itamar Borges
Journal:  J Mol Model       Date:  2021-02-04       Impact factor: 1.810

5.  A computational study of ANTA and NTO derivatives.

Authors:  John F Moxnes; Øyvind Frøyland; Tallak Risdal
Journal:  J Mol Model       Date:  2017-07-25       Impact factor: 1.810

6.  Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives.

Authors:  Roberta Siqueira Soldaini de Oliveira; Itamar Borges
Journal:  J Mol Model       Date:  2019-09-14       Impact factor: 1.810

7.  Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics.

Authors:  Tomas L Jensen; John F Moxnes; Erik Unneberg; Dennis Christensen
Journal:  J Mol Model       Date:  2020-03-04       Impact factor: 1.810

8.  Unimolecular Decomposition Reactions of Picric Acid and Its Methylated Derivatives─A DFT Study.

Authors:  Kristine Wiik; Ida-Marie Høyvik; Erik Unneberg; Tomas Lunde Jensen; Ole Swang
Journal:  J Phys Chem A       Date:  2022-04-26       Impact factor: 2.944

  8 in total

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