The correlation between electric spark sensitivity of polynitroaromatic compounds and their molecular electronic properties

Propellants, Explosives, Pyrotechnics

Volumn 35, Issue 6, 2010, Pages 555-560

  Zhi, Chunyan ^a   Cheng, Xinlu ^a   Zhao, Feng ^b  

^a SICHUAN UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Electric Spark Sensitivity; Energetic Materials; Molecular Electronic Properties; Polynitroaromatic Compounds

Indexed keywords

AROMATIC RINGS; ENERGETIC MATERIAL; EXPERIMENTAL DATA; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NITRO GROUP; POLYNITROAROMATIC COMPOUNDS; SUBSTITUTED GROUPS; TEST SETS; TRAINING SETS;

AROMATIC COMPOUNDS; ELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; MOLECULAR ELECTRONICS; MOLECULAR ORBITALS;

ELECTRIC SPARKS;

EID: 78650099645     PISSN: 07213115     EISSN: 15214087     Source Type: Journal    
DOI: 10.1002/prep.200900092     Document Type: Article

References (36)

1. S. Boyd, M. Gravelle, P. Politzer, Nonreactive Molecular Dynamics Force Field for Crystalline Hexahydro-1,3,5-trinitro-1,3,5-triazine, J. Chem. Phys. 2006, 124, 104508.
2. M. H. Keshavarz, Relationship between the Electrostatic Sensitivity of Nitramines and Their Molecular Structure, Propellants, Explos., Pyrotech. 2009, 34, 136.
3. F. J. Owens, Relationship between Impact Induced Reactivity of Trinitroaromatic Molecules and Their Molecular Structure, J. Mol. Struct. 1985, 121, 213.
4. J. Mullay, Relationship between Impact Sensitivity and Molecular Electronic Structure, Propellants, Explos., Pyrotech. 1987, 12, 121.
5. 2 Bonds in Nitroaromatics, Chem. Phys. Lett. 1990, 168, 135.
6. P. Politzer, M. C. Concha, M. E. Grice, J. S. Murray, P. Lane, D. Habibollazadeh, Computational Investigation of the Structures and Relative Stabilities of Amino/Nitro Derivatives of Ethylene, THEOCHEM 1998, 452, 75.
7. J. S. Murray, P. Politzer, Statistical Analysis of the Molecular Surface Electrostatic Potential: An Approach to Describing Noncovalent Interactions in Condensed Phases, THEOCHEM 1998, 425, 107.
8. M. H. Keshavarz, M. Jaafari, Investigation of the Various Structure Parameters for Predicting Impact Sensitivity of Energetic Molecules via Artificial Neural Network, Propellants, Explos., Pyrotech. 2006, 31, 216.
9. M. H. Keshavarz, H. Motamedoshariati, H. R. Pouretedal, M. Kavosh Tehrani, A. Semnani, Prediction of Shock Sensitivity of Explosives Based on Small Scale Gap Test, J. Hazard. Mater. A 2007, 145, 109.
10. M. H. Keshavarz, Theoretical Prediction of Electric Spark Sensitivity of Nitroaromatic Energetic Compounds Based on Molecular Structure, J. Hazard. Mater. A 2008, 153, 201.
11. M. J. Kamlet, The Relationship of Impact Sensitivity with Structure of Organic High Explosives: I. Polynitroaliphatic Explosives, 6th Symposium (International) on Detonation, Coronado, California, USA, August 24-27, 1976, p. 312.
12. M. J. Kamlet, H. G. Adolph, The Relationship of Impact Sensitivity with Structure of Organic High Explosives. II. Polynitroaromatic Explosives, Propellants, Explos., Pyrotech. 1979, 4, 30.
13. J. Mullay, A Relationship between Impact Sensitivity and Molecular Electronegativity, Propellants, Explos., Pyrotech. 1987, 12, 60.
14. L. E. Fried, A. J. Ruggiero, Energy Transfer Rates in Primary, Secondary, and Insensitive Explosives, J. Phys. Chem. 1994, 98, 9786.
15. K. L. McNesby, C. S. Coffey, Spectroscopic Determination of Impact Sensitivities of Explosives, J. Phys. Chem. B 1997, 101, 3097.
16. 2 Bonds: Applications to Impact Sensitivities, J. Mol. Struct. 1996, 376, 419.
17. X. Song, X. Cheng, X. Yang, D. Li, R. Linghu, Correlation between the Bond Dissociation Energies and Impact Sensitivities in Nitramine and Polynitro Benzoate Molecules with Polynitro Alkyl Groupings, J. Hazard. Mater. A 2008, 150, 317.
18. H. Zhang, F. Cheung, F. Zhao, X. Cheng, Band Gaps and the Possible Effect on Impact Sensitivity for Some Nitro Aromatic Explosive Materials, Int. J. Quantum Chem. 2009, 109, 1547.
19. B. M. Rice, J. J. Hare, A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules, J. Phys. Chem. A 2002, 106, 1770.
20. S. Zeman, J. Kočí, Electric Spark Sensitivity of Polynitro Compounds. Part IV. A Relation to Thermal Decomposition Parameters, HanNeng CaiLiao 2000, 8, 18.
21. V. Zeman, J. Kočí, S. Zeman, Electric Spark Sensitivity of Polynitro Compounds. Part II. A Correlation with Detonation Velocity of Some Polynitro Arenes, HanNeng CaiLiao 1999, 7, 127.
22. V. Zeman, J. Kočí, S. Zeman, Electric Spark Sensitivity of Polynitro Compounds. Part III. A Correlation with Detonation Velocity of Some Nitramines, HanNeng CaiLiao 1999, 7, 172.
23. D. Skinner, D. Olson, A. Block-Bolten, Electrostatic Discharge Ignition of Energetic Materials, Propellants, Explos., Pyrotech. 1997, 23, 34.
24. G. Wang, H. Xiao, X. Ju, X. Gong, Detonation Velocities and Pressures, and Their Relationships with Electric Spark Sensitivities of Nitramines, Propellants, Explos., Pyrotech. 2006, 31, 102.
25. G. Wang, H. Xiao, X. Ju, X. Gong, Calculation of Detonation Velocity, Pressure and Electric Spark Sensitivity of Nitro Arenes Based on Quantum Chemistry, Propellants, Explos., Pyrotech. 2006, 31, 361.
26. M. H. Keshavarz, H. R. Pouretedal, A. Semnani, Reliable Prediction of Electric Spark Sensitivity of Nitramines: A General Correlation with Detonation Pressure, J. Hazard. Mater. A 2009, 167, 461.
27. T. B. Brill, K. J. James, Thermal Decomposition of Energetic Materials. 61. Perfidy in the Amino-2,4,6-trinitrobenzene Series of Explosives, J. Phys. Chem. 1993, 97, 8752.
28. M. J. Kamlet, S. J. Jacobs, Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C-H-N-O Explosives, J. Chem. Phys. 1968, 48, 23.
29. F. Hosoya, K. Shiino, K. Itabashi, Electric-Spark Sensitivity of Heat-Resistant Polynitroaromatic Compounds, Propellants, Explos., Pyrotech. 1991, 16, 119.
30. S. Zeman, V. Pelikán, J. Majzlík, Electric Spark Sensitivity of Nitramines. Part I. Aspects of Molecular Structures, Cent. Eur. J. Energ. Mater. 2006, 3, 27.
31. L. Türker, Contemplation on Spark Sensitivity of Certain Nitramine Type Explosives, J. Hazard. Mater. A 2009, 169, 454.
32. C. Zhang, Y. Shu, X. Wang, X. Zhao, A New Method to Evaluate the Stability of the Covalent Compound: By the Charges on the Common Atom or Group, J. Phys. Chem. A 2005, 109, 6592.
33. C. Zhang, Investigation on the Correlation between the Interaction Energies of All Substituted Groups and the Molecular Stabilities of Nitro Compounds, J. Phys. Chem. A 2006, 110, 14029.
34. A. D. Becke, Density-Functional Thermochemistry. III. The Role of Exact Exchange, J. Chem. Phys. 1993, 98, 5648.
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Gaussian Inc., Pittsburgh, PA 2003.
36. W. J. Palm III, Matlab for Engineering Applications, WBC/McGraw-Hill, New York 1999, p. 227, 339.