Detonation performance and sensitivity: A quest for balance

Advances in Quantum Chemistry

Volumn 69, Issue , 2014, Pages 1-30

  Politzer, Peter ^a   Murray, Jane S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Density; Detonation pressure; Detonation velocity; Electrostatic potentials; Free space in the crystal; Heat of detonation; Sensitivity to impact and shock

Indexed keywords

EID: 84893742193     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/B978-0-12-800345-9.00001-5     Document Type: Chapter

References (154)

1. Iyer S., Slagg N. Molecular Aspects in Energetic Materials. Structure and Reactivity 1988, 255-285. VCH Publishers, New York, (Chapter 7). J.F. Liebman, A. Greenberg (Eds.).
2. Dlott D.D. Fast Molecular Processes in Energetic Materials. Energetic Materials. Part 2. Detonation, Combustion 2003, 125-191. Elsevier, Amsterdam, (Chapter 6). P. Politzer, J.S. Murray (Eds.).
3. Akhavan J. The Chemistry of Explosives 2004, Royal Society of Chemistry, Cambridge, UK. 2nd ed.
4. Fried L.E., Manaa M.R., Pagoria P.F., Simpson R.L. Design and Synthesis of Energetic Materials. Annu. Rev. Mater. Res. 2001, 31:291-321.
5. Shackelford S.A. Role of Thermochemical Decomposition in Energetic Material Initiation Sensitivity and Explosive Performance. Cent. Eur. J. Energ. Mater. 2008, 5:75-101.
6. Honrbegr H., Volk F. The Cylinder Test in the Context of Physical Detonation Measurement Methods. Propell. Explos. Pyrotech. 1989, 14:198-211.
7. Licht H.-H. Performance and Sensitivity of Explosives. Propell. Explos. Pyrotech. 2000, 25:126-132.
8. Prinse W.C. Development of Fiber Optic Sensors at TNO for Explosion and Shock Wave Measurements. Proc. SPIE 2000, 4183:748-758.
9. Trzciński W.A., Cudziło S., Szymańczyk L. Determination of the Detonation Pressure from a Water Test. Eng. Trans. 2001, 49:443-458.
10. Trzciński W.A., Cudziło S., Chyłek Z., Szymańczyk L. Detonation Properties of 1,1-Diamino-2,2-Dinitroethene (DADNE). J. Hazard. Mater. 2008, 157:605-612.
11. Levine H.B., Sharples R.E. Operator's Manual for RUBY:. Lawrence Livermore Laboratory Report UCRL-6815 1962, Lawrence Livermore Laboratory, Livermore, CA.
12. Cowperthwaite M., Zwister M.W.H. TIGER Computer Program Documentation 1973, Stanford Research Institute, SRI Publication No. 2106.
13. Mader C.L. Numerical Modeling of Explosives and Propellants 1998, CRC Press, Boca Raton, FL. 2nd ed.
14. Sućeska M. Calculation of Detonation Properties in EXPLO5 Computer Program. Mater. Sci. Forum 2004, 465-466:325-330.
15. Bastea S., Fried L.E., Glaesemann K.R., Howard W.M., Sovers P.C., Vitello P.A. CHEETAH 5.0, User's Manual 2006, Lawrence Livermore National Laboratory, Livermore, CA.
16. Grys S., Trzciński W.A. Calculation of Combustion, Explosion and Detonation Characteristics of Energetic Materials. Cent. Eur. J. Energ. Mater. 2010, 7:97-113.
17. Kamlet M.J., Jacobs S.J. Chemistry of Detonation. I. A Simple Method for Calculating Detonation Properties of C,H,N,O Explosives. J. Chem. Phys. 1968, 48:23-55.
18. Urbański T. Chemistry and Technology of Explosives 1984, Pergamon Press, Oxford, UK.
19. Stine J.R. On Predicting Properties of Explosives-Detonation Velocity. J. Energ. Mater. 1990, 8:41-73.
20. Urtiew P.A., Hayes B. Empirical Estimate of Detonation Properties in Condensed Explosives. J. Energ. Mater. 1991, 9:297-318.
21. Shekhar H. Studies on Empirical Approaches for Estimation of Detonation Velocity of High Explosives. Cent. Eur. J. Energ. Mater. 2012, 9:39-48.
22. Politzer P., Murray J.S. Some Perspectives on Estimating Detonation Properties of C,H,N,O Compounds. Cent. Eur. J. Energ. Mater. 2011, 8:209-220.
23. Politzer P., Martínez J., Murray J.S., Concha M.C., Toro-Labbé A. An Electrostatic Interaction Correction for Improved Crystal Density Predictions. Mol. Phys. 2009, 107:2095-2101.
24. Rice B.M., Byrd E.F.C. Evaluation of Electrostatic Descriptors for Predicting Crystalline Density. J. Comput. Chem. 2013, 34:2146-2151.
25. Byrd E.F.C., Rice B.M. Improved Prediction of Heats of Formation of Energetic Materials. J. Phys. Chem. A 2006, 110:1005-1013. erratum: J. Phys. Chem. A 2009, 113, 5813.
26. Lias S.G., Bartmess J.E., Liebman J.F., Holmes J.L., Levin R.D., Mallard W.G. Gas-Phase Ion and Neutral Thermochemistry. J. Phys. Chem. Ref. Data 1988, 17(Suppl. 1).
27. Muthurajan H., How Ghee A. Software Development for the Detonation Product Analysis of High Energetic Materials. Cent. Eur. J. Energ. Mater. 2008, 5(3-4):19-35.
28. Politzer P., Murray J.S. Detonation Product Composition and Detonation Properties. Cent. Eur. J. Energ. Mater. 2014, in press.
29. Gibbs T.R., Popolato A. LASL Explosive Property Data 1980, University of California Press, Berkeley, CA.
30. Politzer P., Lane P., Murray J.S. Computational Characterization of a Potential Energetic Compound: 1,3,5,7-Tetranitro-2,4,6,8-Tetraazacubane. Cent. Eur. J. Energ. Mater. 2011, 8:39-52.
31. Politzer P., Lane P., Murray J.S. Computational Characterization of Two Di-1,2,3,4-Tetrazine Tetraoxides, DTTO and Iso-DTTO, as Potential Energetic Compounds. Cent. Eur. J. Energ. Mater. 2013, 10:37-52.
32. Politzer P., Lane P., Murray J.S. Tricyclic Polyazine N-Oxides as Proposed Energetic Compounds. Cent. Eur. J. Energ. Mater. 2013, 10:305-323.
33. Sučeska M. Test Methods for Explosives 1995, Springer-Verlag, New York.
34. Zeman S. Sensitivities of High Energy Compounds. Struct. Bond. 2007, 125:195-271.
35. Doherty R.M., Watt D.S. Relationship Between RDX Properties and Sensitivity. Propell. Explos. Pyrotech. 2008, 33:4-13.
36. Storm C.B., Stine J.R., Kramer J.F. Sensitivity Relationships in Energetic Materials. Chemistry and Physics of Energetic Materials 1990, 605-639. Kluwer, Dordrecht, The Netherlands, (Chapter 27). S.N. Bulusu (Ed.).
37. Pagoria P.F., Lee G.S., Mitchell A.R., Schmidt R.D. A Review of Energetic Materials Synthesis. Thermochim. Acta 2002, 384:187-204.
38. Huynh M.H.V., Hiskey M.A., Chavez D.E., Gilardi R.D. Preparation, Characterization, and Properties of 7-Nitrotetrazolo[1,5-f]Furazano[4,5-b]Pyridine 1-Oxide. J. Energ. Mater. 2005, 23:99-106.
39. Armstrong R.W., Coffey C.S., DeVost V.F., Elban W.L. Crystal Size Dependence for Impact Sensitivities of Cyclotrimethylenetrinitramine. J. Appl. Phys. 1990, 68:979-984.
40. Herrmann M., Engel W., Eisenreich N. Thermal Expansion, Transitions, Sensitivities and Burning Rates of HMX. Propell. Explos. Pyrotech. 1992, 17:190-195.
41. Elbeih A., Husarova A., Zeman S. Path to e{open}-HNIW with Reduced Impact Sensitivity. Cent. Eur. J. Energ. Mater. 2011, 8:173-182.
42. Wang Y., Jiang W., Song X., Deng G., Li F. Insensitive HMX (Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine) Nanocrystals Fabricated by High-Yield, Low-Cost Mechanical Milling. Cent. Eur. J. Energ. Mater. 2013, 10:277-287.
43. Kohno Y., Maekawa K., Tsuchioka T., Hashizume T., Imamura A. A Relationship Between the Impact Sensitivity and the Electronic Structures for the Unique N-N Bond in the HMX Polymorphs. Combust. Flame 1994, 96:343-350.
44. Simpson R.L., Urtiew P.A., Ornellas D.L., Moody G.L., Scribner K.J., Hoffman D.M. Cl-20 Performance Exceeds That of HMX and Its Sensitivity Is Moderate. Propell. Explos. Pyrotech. 1997, 22:249-255.
45. McCrone, W. C. Letter to the Editor. Chemical & Engineering News July 5, 1999, p 2.
46. Kamlet M.J. 1976, 312-322. Office of Naval Research, Arlington, VA.
47. Kamlet M.J., Adolph H.G. The Relationship of Impact Sensitivity with Structure of Organic High Explosives. II. Polynitroaromatic Explosives. Propell. Explos. 1979, 4:30-34.
48. Owens F.J. Calculation of Energy Barriers for Bond Rupture in Some Energetic Molecules. J. Mol. Struct. (Theochem.) 1996, 370:11-16.
49. 2 Scission in Some Nitroaromatic Molecules. J. Mol. Struct. (Theochem.) 2002, 583:69-72.
50. Politzer P., Murray J.S., Lane P., Sjoberg P., Adolph H.G. Shock Sensitivity Relationships for Nitramines and Nitroaliphatics. Chem. Phys. Lett. 1991, 181:78-82.
51. Delpuech A., Cherville J. Relation entre la Structure Electronique et la Sensibilité au Choc des Explosifs Secondaires Nitr[U+0450]. Crit[U+0450]re Moléculaire de Sensibilité. Propell. Explos. 1978, 3:169-175.
52. Zhang H., Cheung F., Zhao F., Cheng X.-L. Band Gaps and the Possible Effect on Impact Sensitivity for Some Nitroaromatic Explosive Materials. Int. J. Quantum Chem. 2009, 109:1547-1552.
53. Zhu W., Xiao H. First-Principles Band Gap Criterion for Impact Sensitivity of Energetic Crystals: A Review. Struct. Chem. 2010, 21:657-665.
54. Murray J.S., Lane P., Politzer P. Relationships Between Impact Sensitivities and Molecular Surface Electrostatic Potentials of Nitroaromatic and Nitroheterocyclic Molecules. Mol. Phys. 1995, 85:1-8.
55. Murray J.S., Lane P., Politzer P. Effects of Strongly Electron-Attracting Components on Molecular Surface Electrostatic Potentials: Application to Predicting Impact Sensitivities of Energetic Molecules. Mol. Phys. 1998, 93:187-194.
56. Mullay J. Relationships Between Impact Sensitivity and Molecular Electronic Structure. Propell. Explos. Pyrotech. 1987, 12:121-124.
57. Zhang C. Review of the Establishment of Nitro Group Charge Method and Its Applications. J. Hazard. Mater. 2009, 161:21-28.
58. Anders G., Borges I. Topological Analysis of the Molecular Charge Density and Impact Sensitivity Models of Energetic Materials. J. Phys. Chem. A 2011, 115:9055-9068.
59. Pepekin V.I., Korsunskii B.L., Denisaev A.A. Initiation of Solid Explosives by Mechanical Impact. Combust. Explos. Shock Waves 2008, 44:586-590.
60. Fried L.E., Ruggiero A.J. Energy Transfer Rates in Primary, Secondary and Insensitive Explosives. J. Phys. Chem. 1994, 98:9786-9791.
61. McNesby K.L., Coffey C.S. Spectroscopic Determination of Impact Sensitivities of Explosives. J. Phys. Chem. B 1997, 101:3097-3104.
62. Ye S., Koshi M. Theoretical Studies of Energy Transfer Rates of Secondary Explosives. J. Phys. Chem. B 2006, 110:18515-18520.
63. Brill T.B., James K.J. Kinetics and Mechanisms of Thermal Decomposition of Nitroaromatic Explosives. Chem. Rev. 1993, 93:2667-2692.
64. Kamlet M.J., Adolph H.G. Some Comments Regarding Sensitivities, Thermal Stabilities and Explosive Performance Characteristics of Fluoronitromethyl Compounds 1981, 60-67. Naval Surface Warfare Center, Silver Springs, MD.
65. Politzer P., Murray J.S. Sensitivity Correlations. Energetic Materials. Part 2. Detonation, Combustion 2003, 5-23. Elsevier, Amsterdam, (Chapter 1). P. Politzer, J.S. Murray (Eds.).
66. Politzer P., Murray J.S. Some Perspectives on Sensitivity to Initiation of Detonation. Green Energetic Materials 2013, Wiley, Chichester, UK. T. Brinck (Ed.).
67. 2 Dissociation Energies and Surface Electrostatic Potential Maxima in Relation to the Impact Sensitivities of Some Nitroheterocyclic Molecules. Mol. Phys. 1995, 86:251-255.
68. 2 Bonds: Applications to Impact Sensitivities. J. Mol. Struct. 1996, 376:419-424.
69. 2 Bond Dissociation Energies. Mol. Phys. 2009, 107:89-97.
70. Kuklja M.M., Stefanovich E.V., Kunz A.B. An Excitonic Mechanism of Detonation Initiation in Explosives. J. Chem. Phys. 2000, 112:3417-3423.
71. Hong X., Chen S., Dlott D.D. Ultrafast Mode-Specific Intermolecular Vibrational Energy Transfer for Liquid Nitromethane. J. Phys. Chem. 1995, 99:9102-9109.
72. Zeman S. New Aspects of Initiation Reactivities of Energetic Materials Demonstrated on Nitramines. J. Hazard. Mater. 2006, A132:155-164.
73. Song X.-S., Cheng X.-L., Yang X.-D. Relationship Between the Bond Dissociation Energies and Impact Sensitivities of Some Nitro-Explosives. Propell. Explos. Pyrotech. 2006, 31:306-310.
74. Atalar T., Jungová M., Zeman S. A New View of Relationships of the N-N Bond Dissociation Energies of Cyclic Nitramines. Part II. Relationships with Impact Sensitivity. J. Energ. Mater. 2009, 27:200-216.
75. Mathieu D. Theoretical Shock Sensitivity Index for Explosives. J. Phys. Chem. A 2012, 116:1794-1800.
76. Mathieu D. Toward a Physically Based Quantitative Modeling of Impact Sensitivities. J. Phys. Chem. A 2013, 117:2253-2259.
77. Zeman S. A Study of Chemical Micro-Mechanisms of Initiation of Organic Polynitro Compounds. Energetic Materials. Part 2. Detonation, Combustion 2003, 25-52. Elsevier, Amsterdam, (Chapter 2). P. Politzer, J.S. Murray (Eds.).
78. Engelke R., Earl W.L., Rohlfing C.M. Microscopic Evidence That the Nitromethane Aci Ion Is a Rate Controlling Species in the Detonation of Liquid Nitromethane. J. Chem. Phys. 1986, 84:142-146.
79. Politzer P., Seminario J.M., Bolduc P.R. A Proposed Interpretation of the Destabilizing Effect of Hydroxyl Groups on Nitroaromatic Molecules. Chem. Phys. Lett. 1989, 158:463-469.
80. Fan J., Gu Z., Xiao H., Dong H. Theoretical Study on Pyrolysis and Sensitivity of Energetic Compounds. Part 4. Nitro Derivatives of Phenols. J. Phys. Org. Chem. 1998, 11:177-184.
81. Murray J.S., Lane P., Göbel M., Klapötke T.M., Politzer P. Reaction Force Analyses of Nitro-Aci Tautomerizations of Trinitromethane, the Elusive Trinitromethanol, Picric Acid and 2,4-Dinitro-1H-Imidazole. Theor. Chem. Acc. 2009, 124:355-363.
82. Murray J.S., Lane P., Politzer P., Bolduc P.R., McKenney R.L. A Computational Analysis of Some Possible Hydrogen Transfer and Intramolecular Ring Formation Reactions of o-Nitrotoluene and o-Nitroaniline. J. Mol. Struct. (Theochem.) 1990, 209:349-359.
83. Zeman S., Shu Y., Wang X. Study on Primary Step of Initiation Mechanisms of Two Polynitro Arenes. Cent. Eur. J. Energ. Mater. 2005, 2(4):47-54.
84. Gindulyte A., Massa L., Huang L., Karle J. Proposed Mechanism of 1,1-Diamino-Dinitroethylene Decomposition: A Density Functional Theory Study. J. Phys. Chem. A 1999, 103:11045-11051.
85. Storm C.B., Ryan R.R., Ritchie J.P., Hall J.N., Bachrach S.M. Structural Basis of the Sensitivities of 1-Picryl-1,2,3,-Triazole. J. Phys. Chem. 1989, 93:1000-1007.
86. 2. Int. J. Quantum Chem. 1997, 61:389-392.
87. Kuklja M.M. Thermal Decomposition of Solid Cyclotrimethylene Trinitramine. J. Phys. Chem. B 2001, 105:10159-10162.
88. Tsiaousis D., Munn R.W. Energy of Charged States in the RDX Crystal: Trapping of Charge-Transfer Pairs as a Possible Mechanism for Initiating Detonation. J. Chem. Phys. 2005, 122:184708. (1-9).
89. Sharia O., Tsyshevsky R., Kuklja M.M. Surface-Accelerated Decomposition of δ-HMX. J. Phys. Chem. Lett. 2013, 4:730-734. and references cited. 10.1021/jz302166p.
90. Bardo R.D., Hall T.N., Kamlet M.J. Energies and Volumes of Activation for Condensed Detonating Explosives. J. Chem. Phys. 1982, 77:5858-5859.
91. Murray J.S., Politzer P. The Electrostatic Potential: An Overview. WIREs Comp. Mol. Sci. 2011, 1:153-163.
92. Stewart R.F. On the Mapping of Electrostatic Properties from Bragg Diffraction Data. Chem. Phys. Lett. 1979, 65:335-342.
93. Chemical Applications of Atomic and Molecular Electrostatic Potentials 1981, Plenum Press, New York. P. Politzer, D.G. Truhlar (Eds.).
94. Klein C.L., Stevens E.D. Charge Density Studies of Drug Molecules. Structure and Reactivity 1988, 25-64. VCH Publishers, New York, (Chapter 2). J.F. Liebman, A. Greenberg (Eds.).
95. Politzer P., Murray J.S. The Fundamental Nature and Role of the Electrostatic Potential in Atoms and Molecules. Theor. Chem. Acc. 2002, 108:134-142.
96. Politzer P., Murray J.S. Molecular Electrostatic Potentials: Some Observations. Electronic Structure and Reactivity 2013, Vol. 1. Taylor & Francis, Boca Raton, FL, (Chapter 9). K. Ghosh, P. Chattaraj (Eds.).
97. Ayers P.W. Using Reactivity Indicators Instead of Electron Density to Describe Coulomb Systems. Chem. Phys. Lett. 2007, 438:148-152.
98. Politzer P. Atomic and Molecular Energies as Functional of the Electrostatic Potential. Theor. Chem. Acc. 2004, 111:395-399.
99. Bader R.F.W., Carroll M.T., Cheeseman J.R., Chang C. Properties of Atoms in Molecules: Atomic Volumes. J. Am. Chem. Soc. 1987, 109:7968-7979.
100. Politzer P., Murray J.S. Statistical Analysis of the Molecular Surface Electrostatic Potential: An Approach to Describing Noncovalent Interactions in Condensed Phases. J. Mol. Struct. (Theochem.) 1998, 425:107-114.
101. Politzer P., Martínez J., Murray J.S., Concha M.C. An Electrostatic Correction for Improved Crystal Density Predictions of Energetic Ionic Compounds. Mol. Phys. 2010, 108:1391-1396.
102. Rice B.M., Hare J.J. A Quantum Mechanical Investigation of the Relation Between Impact Sensitivity and the Charge Distribution in Energetic Molecules. J. Phys. Chem. A 2002, 106:1770-1783.
103. Pauling L. The Modern Theory of Valency. J. Chem. Soc. 1948, 1461-1467.
104. 7. Propell. Explos. Pyrotech. 2003, 28:165-173.
105. 9. Propell. Explos. Pyrotech. 2005, 30:17-26.
106. Klapötke T.M., Nordheiter A., Stierstorfer J. Synthesis and Reactivity of an Unexpected Highly Sensitive 1-Carboxymethyl-3-Diazonio-5-Nitrimino-1,2,4-Triazole. New J. Chem. 2012, 36:1463-1468.
107. Gilardi R.D., Butcher R.J. 2,6-Diamino-3,5-Dinitro-1,4-Pyrazine 1-Oxide. Acta Cryst. E 2001, 57:657-658.
108. Licht H.-H., Ritter H. 2,4,6-Trinitropyridine and Related Compounds, Synthesis and Characterization. Propell. Explos. Pyrotech. 1988, 13:25-29.
109. Politzer P., Laurence P.R., Abrahmsen L., Zilles B.A., Sjoberg P. The Aromatic C-NO2 Bond as a Site for Nucleophilic Attack. Chem. Phys. Lett. 1984, 111:75-78.
110. Kuklja M.M., Rashkeev S.N. Shear-Strain-Induced Chemical Reactivity of Layered Molecular Crystals. Appl. Phys. Lett. 2007, 90:151913. (1-3).
111. Zhang C. Investigation of the Slide of the Single Layer of the 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal: Sliding Potential and Orientation. J. Phys. Chem. B 2007, 111:14295-14298.
112. Zhang C., Wang X., Huang H. Π-Stacked Interactions in Explosive Crystals: Buffers Against External Mechanical Stimuli. J. Am. Chem. Soc. 2008, 130:8359-8365.
113. Saxon R.P., Yoshimine M. Theoretical Study of Nitro-Nitrite Rearrangement of Nitramide. J. Phys. Chem. 1989, 93:3130-3135.
114. Liu W.-G., Zybin S.V., Dasgupta S., Klapötke T.M., Goddard W.A. Explanation of the Colossal Detonation Sensitivity of Silicon Pentaerythritol Tetranitrate (Si-PETN) Explosive. J. Am. Chem. Soc. 2009, 131:7490-7491.
115. Murray J.S., Lane P., Nieder A., Klapötke T.M., Politzer P. Enhanced Detonation Sensitivities of Silicon Analogs of PETN: Reaction Force Analysis and the Role of σ-Hole Interactions. Theor. Chem. Acc. 2010, 127:345-354.
116. Tsai D.H., Armstrong R.W. Defect-Enhanced Structural Relaxation Mechanism for the Evolution of Hot Spots in Rapidly Compressed Crystals. J. Phys. Chem. 1994, 98:10997-11000.
117. Tarver C.M., Chidester S.K., Nichols A.L. Critical Conditions for Impact- and Shock-Induced Hot Spots in Solid Explosives. J. Phys. Chem. 1996, 100:5794-5799.
118. White C.T., Barrett J.J.C., Mintmire J.W., Elert M.L., Robertson D.H. Effects of Nanoscale Voids on the Sensitivity of Model Energetic Materials. Mater. Res. Soc. Symp. Proc. 1996, 418:277.
119. Politzer P., Boyd S. Molecular Dynamics Simulations of Energetic Solids. Struct. Chem. 2002, 13:105-113. and references cited.
120. Meyer R., Köhler J., Homburg A. Explosives 2007, Wiley-VCH, Weinheim, Germany. 6th ed.
121. Tarver C.M., Urtiew P.A., Tran T.D. Sensitivity of 2,6-Diamino-3,5-Dinitropyrazine-1-Oxide. J. Energ. Mater. 2005, 23:183-203.
122. Rice B.M., Mattson W., Trevino S.F. Molecular-dynamics Investigation of the Desensitization of Detonable Material. Phys. Rev. E 1998, 57:5106-5111.
123. Zhang C. Stress-Induced Activation of Decomposition of Organic Explosives: A Simple Way to Understand. J. Mol. Model. 2013, 19:477-483.
124. Dick J.J. Effect of Crystal Orientation on Shock Initiation Sensitivity of Pentaerythritol Tetranitrate Explosive. Appl. Phys. Lett. 1984, 44:859-861.
125. Dick J.J., Mulford R.N., Spencer W.J., Pettit D.R., Garcia E., Shaw D.C. Shock Response of Pentaerythritol Tetranitrate Single Crystals. J. Appl. Phys. 1991, 70:3572-3587.
126. Yoo C.S., Holmes N.C., Souers P.C., Wu C.J., Ree F.H., Dick J.J. Anisotropic Shock Sensitivity and Detonation Temperature of Pentaerythritol Tetranitrate Single Crystal. J. Appl. Phys. 2000, 88:70-75.
127. Kunz A.B. An Ab Initio Investigation of Crystalline PETN. Mater. Res. Soc. Symp. Proc. 1996, 418:287-292.
128. Pospíšil M., Vávra P., Concha M.C., Murray J.S., Politzer P. Crystal Volume Factor in the Impact Sensitivities of Some Energetic Compounds. J. Mol. Model. 2010, 16:895-901.
129. Pospíšil M., Vávra P., Concha M.C., Murray J.S., Politzer P. Sensitivity and the Available Free Space per Molecule in the Unit Cell. J. Mol. Model. 2011, 17:2569-2574.
130. Politzer P., Murray J.S. Impact Sensitivity and Crystal Lattice Compressibility/Free Space. J. Mol. Model. 2014, in press.
131. Eckhardt C.J., Gavezzotti A. Computer Simulations and Analysis of Structural and Energetic Features of Some Crystalline Energetic Materials. J. Phys. Chem. B 2007, 111:3430-3437.
132. Bulat F.A., Toro-Labbé A., Brinck T., Murray J.S., Politzer P. Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies. J. Mol. Model. 2010, 16:1679-1693.
133. Chavez D.E., Hiskey M.A., Gilardi R.D. 3,3'-Azobis(6-Amino-1,2,4,5-Tetrazine): A Novel High-Nitrogen Energetic Material. Angew. Chem. Int. Ed. Engl. 2000, 39:1791-1793.
134. Chavez D.E., Hiskey M.A., Naud D.L. Tetrazine Explosives. Propell. Explos. Pyrotech. 2004, 29:209-215.
135. Politzer P., Lane P., Murray J.S. Computational Analysis of Relative Stabilities of Polyazine N-Oxides. Struct. Chem. 2013, 24:1965-1974. 10.1007/s11224-013-0277-2.
136. Stine J.R. Molecular Structure and Performance of High Explosives. Mater. Res. Soc. Symp. Proc. 1993, 296:3-12.
137. Murray J.S., Gilardi R., Grice M.E., Lane P., Politzer P. Structures and Molecular Surface Electrostatic Potentials of High-Density C, N, H Systems. Struct. Chem. 1996, 7:273-280.
138. Wei T., Zhu W., Zhang X., Li Y.-F., Xiao H. Molecular Design of 1,2,4,5-Tetrazine-Based High-Energy Density Materials. J. Phys. Chem. A 2009, 113:9404-9412.
139. Licht H.-H., Ritter H. New Energetic Materials from Triazoles and Tetrazines. J. Energ. Mater. 1994, 12:223-235.
140. Churakov A.M., Tartakovsky V.A. Progress in 1,2,3,4-Tetrazine Chemistry. Chem. Rev. 2004, 104:2601-2616.
141. Bensen F.R. The High Nitrogen Compounds 1984, Wiley-Interscience, New York.
142. Fabian J., Lewars E. Azabenzenes (Azines) the Nitrogen Derivatives of Benzene with One to Six N Atoms: Stability, Homodesmotic Stabilization Energy, Electron Distribution, and Magnetic Ring Current: A Computational Study. Can. J. Chem. 2004, 82:50-69.
143. 6 Ring with Oxygen. J. Phys. Chem. A 2001, 105:7693-7699.
144. Mandado M., Otero N., Mosquera R.A. Local Aromaticity Study of Heterocycles Using n-Center Delocalization Indices: The Role of Aromaticity on the Relative Stability of Position Isomers. Tetrahedron 2006, 62:12204-12210.
145. Li J., Huang Y., Dong H. A Theoretical Study of Polynitropyridines and Their N-Oxides. J. Energ. Mater. 2005, 23:133-149.
146. Lai W.-P., Lian P., Yu T., Chang H.-B., Xue Y.-Q. Design and Density Functional Theoretical Study of Three Novel Pyrazine-Based High-Energy Density Compounds. Comput. Theor. Chem. 2011, 963:221-226.
147. Kuklja M.M., Rashkeev S.N. Molecular Mechanisms of Shear Strain Sensitivity of the Energetic Crystals DADNE and TATB. J. Energ. Mater. 2010, 28:66-77.
148. Veauthier J.M., Chavez D.E., Tappan B.C., Parrish D.A. Synthesis and Characterization of Furazan Energetics ADAAF and DOATF. J. Energ. Mater. 2010, 28:229-249.
149. Dunitz J.D., Filippini G., Gavezzotti A. A Statistical Study of Density and Packing Variations Among Crystalline Isomers. Tetrahedron 2000, 56:6595-6601.
150. Agrawal J.P. Past, Present and Future of Thermally-Stable Explosives. Cent. Eur. J. Energ. Mater. 2012, 9:273-290.
151. Cao X., Wen Y., Xiang B., Long X., Zhang C. Are Amino Groups Advantageous to Insensitive High Explosives (IHEs). J. Mol. Model. 2012, 18:4729-4738.
152. Luo Y.-R. Comprehensive Handbook of Chemical Bond Energies 2007, CRC Press, Boca Raton, FL.
153. 2 Groups. J. Comput. Chem. 2008, 29:505-513.
154. Spear R.J., Dagley I.J. Synthetic Routes to Aliphatic C-Nitro Functionalities. Organic Energetic Compounds 1994, 47-163. Nova Science Publishers, Inc., Commack, NY, (Chapter 2). P.L. Marinkas (Ed.).