Investigation of the various structure parameters for predicting impact sensitivity of energetic molecules via artificial neural network

Propellants, Explosives, Pyrotechnics

Volumn 31, Issue 3, 2006, Pages 216-225

  Keshavarz, Mohammad Hossein ^a   Jaafari, Mohammad ^a  

^a MALEK ASHTAR UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

CaHbN cOd Explosives; Detonation; Impact Sensitivities; Neural Network; Safety

Indexed keywords

ACCIDENT PREVENTION; AROMATIC COMPOUNDS; DETONATION; MATHEMATICAL MODELS; MOLECULAR WEIGHT; NEURAL NETWORKS; QUANTUM THEORY; SENSITIVITY ANALYSIS;

CAHBNCOD; HYDROGEN ATOMS; IMPACT SENSITIVITIES; QUANTUM MECHANICAL COMPUTED;

EXPLOSIVES;

EID: 33745781474     PISSN: 07213115     EISSN: 15214087     Source Type: Journal    
DOI: 10.1002/prep.200600030     Document Type: Article

References (52)

1. M. H. Keshavarz and M. Oftadeh, A New Correlation for Predicting the Chapman-Jouguet Detonation Pressure of CHNO Explosives, High Temp. - High Pressures 2002, 34, 495.
2. M. H. Keshavarz and M. Oftadeh, Two New Correlations for Predicting Detonating Power of CHNO Explosives, Bull. Korean Chem. Soc., 2003, 24, 19.
3. M. H. Keshavarz and M. Oftadeh, Simple Method for Predicting Detonation Pressure of CHNO Mixed Explosives, Indian J. Eng. Mater. Sci. 2003, 10, 236.
4. M. H. Keshavarz and H. R. Pouretedal, An Empirical Method for Predicting Detonation Pressure of CHNOFCl Explosives, Thermochim. Acta 2004, 414, 203.
5. M. H. Keshavarz, Simple Procedure for Determining Heat of Detonation, Thermochim. Acta 2005, 428, 95.
6. M. H. Keshavarz, Simple Determination of Performance of Explosion without Using any Experimental Data, J. Hazard. Mater. A 2005, 119, 25.
7. M. H. Keshavarz and H. R. Pouretedal, Predicting Detonation Velocity of Ideal and Less Ideal Explosives via Specific Impulse, Indian J. Eng. Mater. Sci. 2004, 11, 429.
8. M. H. Keshavarz and H. R. Pouretedal, Predicting Detonation Velocity of CHNO Explosives by a Simple Method, Propellants, Explos., Pyrotech. 2005, 30, 105.
9. M. H. Keshavarz, A Simple Approach for Determining Detonation Velocity of High Explosives at any Loading Density, J. Hazard. Mater. A 2005, 121, 31.
10. M. H. Keshavarz and H. R. Pouretedal, Estimation of Detonation Velocity of CHNOFCl Explosives, High Temp. High Pressures in press.
11. M. H. Keshavarz and M. Oftadeh, New Method for Estimating the Heat of Formation of CHNO Explosives in Crystalline State, High Temp. - High Pressures 2003/2004, 35/36, 499.
12. M. H. Keshavarz and H. R. Pouretedal, Calculation of Detonation Pressures of Condensed CHNOF Explosives, J. Chin. Inst. Eng. 2006, 29, 145.
13. M. J. Kamlet, Sensitivity Relationships, 3th Symposium (International) on Detonation, Princeton, New Jersey, 26-28 September, 1960, p. 13.
14. A. Elkamel, A. Al-Ajmi, and M. Fahim, Modeling the Hydrocracking Process Using Artificial Neural Networks, Pet. Sci. Technol. 1999, 77, 931.
15. M. J. Lee and J. T. Chen, Fluid Property Prediction with the Aid of Neural Networks, Ind. Eng. Chem. Res. 1993, 32, 995.
16. A. Ismail, M. S. Soliman, and M. A. Fahim, Prediction of the Viscosity of Heavy Petroleum Fractions and Crude Oils by Neural Networks, J. Jpn. Pet. Inst. 1996, 39, 383.
17. R. P. Lipmann, An Introduction to Computing with Neural Nets., IEEE ASSP Mag. 1987, 4, 10.
18. B. Widrow and M. A. Lehr, 30 Years of Adaptive Neural Networks: Perceptron, Madaline and Backpropagation, Proc. IEEE 1990, 78, 1415.
19. M. J. Kamlet, The Relationship of Impact Sensitivity with Structure of Organic High Explosives: I. Polynitroaliphatic Explosives, 6th Symposium (International) on Detonation, Coronado, CA, 24-27 August, 1976, p. 312.
20. M. J. Kamlet and H. G. Adolph, The Relationship of Impact Sensitivity with Structure of Organic High Explosives. II. Polynitroaromatic Explosives, Propellants, Explos. 1979, 4, 30.
21. M. J. Kamlet and H. G. Adolph, Some Comments Regarding the Sensitivities, Thermal Stabilities, and Explosive Performance Characteristics of Fluorodinitromethyl Compounds, 7th Symposium (International) on Detonation, Annapolis, Maryland, 16-19 June, 1981, p. 84.
22. A. Delpuech and J. Cherville, Relation entre la Structure Electronique et la Sensibilité au Choc des Explosifs Secondaires Nitrés-Critère Moléculaire de Sensibilité. I. Cas des Nitroaromatiques et des Nitramines, Propellants, Explos. 1978, 3, 169.
23. A. Delpuech and J. Cherville, Relation entre La Structure Electronique et la Sensibilité au Choc des Explosifs Secondaires Nitrés. III. Influence de l'environnement cristallin, Propellants, Explos. 1979, 4, 61.
24. A. Delpuech and J. Cherville, Relation entre La Structure Electronique et la Sensibilité au Choc des Explosifs Secondaires Nitrés. Critère Moléculaire de Sensibilité II. Cas des esters nitriques, Propellants, Explos. 1979, 4, 121.
25. I. Fukuyama, T. Ogawa, and A. Miyake, Sensitivity and Evaluation of Explosive Substances, Propellants, Explos., Pyrotech. 1986, 11, 140.
26. J. Mullay, A Relationship between Impact Sensitivity and Molecular Electronegativity, Propellants, Explos., Pyrotech. 1987, 12, 60.
27. J. Mullay, Relationships between Impact Sensitivity and Molecular Electronic Structure, Propellants, Explos., Pyrotech. 1987, 12, 121.
28. S. R. Jain, Energetics of Propellants, Fuels and Explosives; a Chemical Valence Approach, Propellants, Explos., Pyrotech. 1987, 12, 188.
29. L. E. Fried and A. J. Ruggiero, Energy Transfer Rates in Primary, Secondary, and Insensitive Explosives, J. Phys. Chem. 1994, 98, 9786.
30. K. L. McNesby and C. S. Coffey, Spectroscopic Determination of Impact Sensitivities of Explosives, J. Phys. Chem. B 1997, 101, 3097.
31. CM. Traver, L.E. Fried, A.J. Rigger, and D.F, Calef. Energy Transfer in Solid Explosives, 10th Symposium (International) on Detonation, Boston, Massachusetts, 12-16 July, 1993, p. 3.
32. M. Vaullerin, A. Espagnacq, and L. Morin-Allory, Prediction of Explosives Impact Sensitivity, Propellants, Explos., Pyrotech. 1998, 23, 237.
33. H.-M Xiao, J.-F. Fan, Z.-M Gu, and H.-S. Dong, Theoretical Study on Pyrolysis and Sensitivity of Energetic Compounds: (3) Nitro Derivatives of Aminobenzenes, Chem. Phys. 1998, 226, 15.
34. J. Fan, Z. Gu, H. Xiao, and H. Dong, Theoretical Study on Pyrolysis and Sensitivity of Energetic Compounds. Part 4. Nitro Derivatives of Phenols, J. Phys. Org. Chem. 1998, 11, 177.
35. J. Fan and H. Xiao, Theoretical Study on Pyrolysis and sensitivity of energetic compounds. (2) Nitro derivatives of benzene, THEOCHEM 1996, 365, 225.
36. C. Zhao-Xu and X. Heming, Impact Sensitivity and Activation Energy of Pyrolysis for Tetrazole Compounds, Int. J. Quantum Chem. 2000, 79, 350.
37. S. Zeman, New Aspects of the Impact Reactivity of Nitramines, Propellants, Explos., Pyrotech. 2000, 25, 66.
38. F. J. Owens, K. Jayasuriya, L. Abrahmsen, and P. Politzer, Computational Analysis of some Properties Associated with the Nitro Groups in Polynitroaromatic Molecules, Chem. Phys. Lett. 1985, 116, 434.
39. 2 Bonds in Nitroaromatics, Chem. Phys. Lett. 1990, 768, 135.
40. P. Politzer, J. S. Murray, P. Lane, P. Sjoberg, and H. G. Adolph, Shock-Sensitivity Relationships for Nitramines and Nitroaliphatics, Chem. Phys. Lett. 1991, 181, 78.
41. P. Politzer and S. Boyd, Molecular Dynamics Simulations of Energetic Solids, Struct. Chem. 2002, 13, 105.
42. J. S. Murray, P. Lane, and P. Politzer, Effects of Strongly Electron-Attracting Components on Molecular Surface Electrostatic Potentials: Application to Predicting Impact Sensitivities of Energetic Molecules, Mol. Phys. 1998, 93, 187.
43. P. Politzer and H. E. Alper, Reviews of Current Trends, Computational Chemistry, Vol. 4, J. Leszczynski (Ed.), World Scientific Publishing Co., Singapore, 1999.
44. F. J. Owens, Calculation of Energy Barriers for Bond Rupture in some Energetic Molecules, THEOCHEM 1996, 570, 11.
45. C. B. Storm, J. R. Stine, and J. F. Kramer, Chemistry and Physics of Energetic Materials, S. N. Bulusu (Ed.), Kluwer Academic Publishers, Dordrecht, The Netherlands, 1990, p. 605.
46. P. Politzer, L. Abrahmsen, and P. Sjoberg, Effects of Amino and Nitro Substituents upon the Electrostatic Potential of an Aromatic Ring, J. Am. Chem. Soc. 1984, 706, 855.
47. 2 Bond as a Site for Nucleophilic Attack, Chem. Phys. Lett. 1984, 111, 75.
48. 2 Bonds: Applications to Impact Sensitivities, J. Mol. Struct. 1996, 376, 419.
49. 2 Dissociation Energies, J. Mol. Struct. 1996, 388, 51.
50. P. Politzer and J. S. Murray, Organic Energetic Compounds, P. L. Markinas (Ed.), Nova Science Publishers, New York, 1996.
51. B. M. Rice and 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.
52. MATLAB V7.0, Neural Network toolbox, The Mathworks, Inc. 2004. (http://www.mathworks.com).