Literature DB >> 24756553

Impact sensitivity and crystal lattice compressibility/free space.

Peter Politzer1, Jane S Murray.   

Abstract

There is considerable evidence, which we discuss, indicating that compressibility and available free space in the crystal lattice are among the factors that govern the sensitivity of an explosive compound. Expanding and extending earlier work, we demonstrate, for 25 explosives, that there is an overall general tendency for greater impact sensitivity as the estimated free space per molecule increases. More specific relationships can be discerned by looking at subgroups of the compounds. The nitramine sensitivities, most of which are quite high, increase nearly linearly but only very gradually with free space. The nitroaromatics cover a wide range of sensitivities but all have an approximately similar intermediate level of free space. The remaining types of compounds show a reasonable sensitivity-free space relationship with one outlier: FOX-7 (1,1-diamino-2,2-dinitroethylene).

Entities:  

Year:  2014        PMID: 24756553     DOI: 10.1007/s00894-014-2223-7

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  14 in total

1.  Molecular-dynamics investigations of shock-induced detonations in inhomogeneous energetic crystals.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1992-05-01

2.  Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies.

Authors:  Felipe A Bulat; Alejandro Toro-Labbé; Tore Brinck; Jane S Murray; Peter Politzer
Journal:  J Mol Model       Date:  2010-04-02       Impact factor: 1.810

3.  Computer simulations and analysis of structural and energetic features of some crystalline energetic materials.

Authors:  Craig J Eckhardt; Angelo Gavezzotti
Journal:  J Phys Chem B       Date:  2007-03-09       Impact factor: 2.991

4.  Sensitivity and the available free space per molecule in the unit cell.

Authors:  Miroslav Pospíšil; Pavel Vávra; Monica C Concha; Jane S Murray; Peter Politzer
Journal:  J Mol Model       Date:  2011-01-13       Impact factor: 1.810

5.  Topological analysis of the molecular charge density and impact sensitivy models of energetic molecules.

Authors:  Gilberto Anders; Itamar Borges
Journal:  J Phys Chem A       Date:  2011-07-28       Impact factor: 2.781

6.  Stress-induced activation of decomposition of organic explosives: a simple way to understand.

Authors:  Chaoyang Zhang
Journal:  J Mol Model       Date:  2012-09-06       Impact factor: 1.810

7.  Toward a physically based quantitative modeling of impact sensitivities.

Authors:  Didier Mathieu
Journal:  J Phys Chem A       Date:  2013-03-04       Impact factor: 2.781

8.  Rapid materials degradation induced by surfaces and voids: ab initio modeling of β-octatetramethylene [corrected] tetranitramine.

Authors:  Onise Sharia; Maija M Kuklja
Journal:  J Am Chem Soc       Date:  2012-07-03       Impact factor: 15.419

9.  Investigation of the slide of the single layer of the 1,3,5-triamino-2,4,6-trinitrobenzene crystal: sliding potential and orientation.

Authors:  Chaoyang Zhang
Journal:  J Phys Chem B       Date:  2007-11-30       Impact factor: 2.991

10.  The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems.

Authors:  Jane S Murray; Zenaida Peralta-Inga Shields; Pat Lane; Laura Macaveiu; Felipe A Bulat
Journal:  J Mol Model       Date:  2012-11-30       Impact factor: 1.810

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  25 in total

1.  Impact sensitivity and the maximum heat of detonation.

Authors:  Peter Politzer; Jane S Murray
Journal:  J Mol Model       Date:  2015-09-17       Impact factor: 1.810

2.  A theoretical investigation into the strength of N-NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N-NO2 (n = 2-5), RDX and HMX.

Authors:  Bao-Guo Wang; Fu-de Ren; Wen-Jing Shi
Journal:  J Mol Model       Date:  2015-11-03       Impact factor: 1.810

3.  Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies.

Authors:  Yong-Xiang Li; Shu-Sen Chen; Fu-de Ren
Journal:  J Mol Model       Date:  2015-08-29       Impact factor: 1.810

4.  Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential.

Authors:  Rui-Zhi Feng; Shu-Hai Zhang; Fu-de Ren; Rui-Jun Gou; Li Gao
Journal:  J Mol Model       Date:  2016-05-11       Impact factor: 1.810

5.  Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume.

Authors:  Peter Politzer; Jane S Murray
Journal:  J Mol Model       Date:  2015-01-29       Impact factor: 1.810

6.  Molecular design and screening of energetic nitramine derivatives.

Authors:  Alka Devi; Sonal Deswal; Srinivas Dharavath; Vikas D Ghule
Journal:  J Mol Model       Date:  2015-10-30       Impact factor: 1.810

7.  Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole-nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20).

Authors:  Shuang-Fei Zhu; Shu-Hai Zhang; Rui-Jun Gou; Gang Han; Chun-Lei Wu; Fu-de Ren
Journal:  J Mol Model       Date:  2017-11-24       Impact factor: 1.810

8.  Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane.

Authors:  Qiong Wu; Weihua Zhu; Heming Xiao
Journal:  J Mol Model       Date:  2014-10-15       Impact factor: 1.810

9.  Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios.

Authors:  Ken-Peng Song; Fu-de Ren; Shu-Hai Zhang; Wen-Jing Shi
Journal:  J Mol Model       Date:  2016-09-29       Impact factor: 1.810

10.  Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane.

Authors:  Xueli Zhang; Xuedong Gong
Journal:  J Mol Model       Date:  2014-08-05       Impact factor: 1.810

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