Quantum-chemical modeling of energetic materials: Chemical reactions triggered by defects, deformations, and electronic excitations

Advances in Quantum Chemistry

Volumn 69, Issue , 2014, Pages 71-145

  Kuklja, Maija M ^a,b  

^a UNIVERSITY OF MARYLAND   (United States)

^b NATIONAL SCIENCE FOUNDATION   (United States)

Author keywords

Ab initio calculations; Activation barrier and reaction rates; Chemical kinetics of solid state reactions; High explosives; Hot spots; Initiation of detonation; Mechanisms of explosive decomposition; Molecular materials; Nitro compounds; Polar surfaces; Ultrafast surface chemistry

Indexed keywords

EID: 84893726527     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/B978-0-12-800345-9.00003-9     Document Type: Chapter

References (237)

1. 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.
2. Kotomin E.A., Merkle R., Mastrikov Yu.A., Kuklja M.M., Maier J. Energy Conversion-Solid Oxide Fuel Cells: First-Principles Modeling of Elementary Processes. Computational Approaches to Energy Materials 2013, 149-186. John Wiley & Sons, Chichester, UK. C. Richard, A. Catlow, A.A. Sokol, A. Walsh (Eds.).
3. Kuklja M.M., Kotomin E.A., Merkle R., Mastrikov Yu.A., Maier J. Combined Theoretical and Experimental Analysis of Processes Determining Cathode Performance in Solid Oxide Fuel Cells, Invited Perspective. Phys. Chem. Chem. Phys. 2013, 15:5443-5471.
4. Carter J.A., Wang Z., Dlott D.D. Ultrafast Nonlinear Coherent Vibrational Sum-Frequency Spectroscopy Methods to Study Thermal Conductance of Molecules at Interfaces. Acc. Chem. Res. 2009, 42:1343-1351.
5. Kuklja M.M., Rashkeev S.N. Self-Accelerated Mechanochemistry in Nitroarenes. J. Phys. Chem. Lett. 2010, 1:363-367.
6. Kuklja M.M., Rashkeev S.N. Molecular Mechanisms of Shear-Strain Sensitivity of Energetic Crystals DADNE and TATB. J. Energ. Mater. 2010, 28:66-77.
7. Kuklja M.M., Rashkeev S.N. Interplay of Decomposition Mechanisms at Shear-Strain Interface. J. Phys. Chem. C (Lett.) 2009, 113:17-20.
8. Kuklja M.M., Rashkeev S.N. Shear-Strain Induced Chemical Reactivity of Layered Molecular Crystals. Appl. Phys. Lett. 2007, 90:151913.
9. Kuklja M.M., Rashkeev S.N. Shear-Strain Induced Structural and Electronic Modifications of the Molecular Crystal 1,1-Diamino-2,2-Dinitroethylene: Slip-Plane Flow and Band Gap Relaxation. Phys. Rev. B 2007, 75:104111.
10. Bolton O., Simke L.R., Pagoria P.F., Matzger A.J. High Power Explosive with Good Sensitivity: A 2: 1 Cocrystal of CL-20: HMX. Cryst. Growth Des. 2012, 12:4311-4314.
11. Millar D.I.A., Maynard-Casely H.E., Allan D.R., Cumming A.S., Lennie A.R., Mackay A.J., Oswald I.D.H., Tang C.C., Pulham C.R. Crystal Engineering of Energetic Materials: Co-crystals of CL-20. CrystEngComm 2012, 14:3742-3749.
12. Göbel M., Klapötke T.M. Development and Testing of Energetic Materials: The Concept of High Densities Based on the Trinitroethyl Functionality. Adv. Funct. Mater. 2009, 19:347-365.
13. Kimmel A.V., Sushko P.V., Kuklja M.M. The Structure and Decomposition Chemistry of Isomer Defects in a Crystalline DADNE. J. Energ. Mater. 2010, 28:128-140.
14. Sharia O., Kuklja M.M. Rapid Materials Degradation Induced by Surfaces and Voids: Ab initio Modeling of β-Octatetramethylene Tetranitramine. J. Am. Chem. Soc. 2012, 134:11815-11820.
15. Kuklja M.M. Thermal Decomposition of Solid Cyclotrimethylene Trinitramine. J. Phys. Chem. B 2001, 105:10159-10162.
16. Kuklja M.M., Rashkeev S.N. Modeling of Defect Induced Phenomena in Energetic Materials 2008, 322-361. Springer-Verlag, Berlin, Germany, Static Compression of Energetic Materials. S. Peiris, G. Piermarini (Eds.).
17. Kuklja M.M. On the Initiation of Chemical Reactions by Electronic Excitations in Molecular Solids. Appl. Phys. A 2003, 76:359-366.
18. Hohenberg P., Kohn W. Inhomogeneous Electron Gas. Phys. Rev. B 1964, 136:864-871.
19. Kohn W., Sham L.J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. A 1965, 140:1133-1138.
20. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas Ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J. GAUSSIAN 09, Revision A.1 2009, Gaussian, Inc., Wallingford, CT.
21. Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77:3865-3868.
22. Becke A.D. Density-Functional Thermochemistry. III. The Role of Exact Exchange. J. Chem. Phys. 1993, 98:5648-5652.
23. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Phys. Rev. B 1998, 37:785-789.
24. Adamo C., Barone V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model. J. Chem. Phys. 1999, 110:6158-6169.
25. Zhao Y., Truhlar D.G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals. Theor. Chem. Acc. 2008, 120:215-241.
26. Chai J.-D., Head-Gordon M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections. Phys. Chem. Chem. Phys. 2008, 10:6615-6620.
27. Dunning T.H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
28. Zhao Y., Truhlar D.G. Density Functionals with Broad Applicability in Chemistry. Acc. Chem. Res. 2008, 41:157-167.
29. Hratchian H.P., Schlegel H.B. Accurate Reaction Paths Using a Hessian Based Predictor-Corrector Integrator. J. Chem. Phys. 2004, 120:9918-9924.
30. Hratchian H.P., Schlegel H.B. Using Hessian Updating to Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method. J. Chem. Theory Comput. 2005, 1:61-69.
31. Eyring H. The Activated Complex and the Absolute Rate of Chemical Reactions. Chem. Rev. 1935, 17:65-77.
32. Hanggi P., Talkner P., Borkovec M. Reaction-Rate Theory: Fifty Years After Kramers. Rev. Mod. Phys. 1990, 62:251-341.
33. Truhlar D.G., Garrett B.C. Variational Transition State Theory. Ann. Rev. Phys. Chem. 1984, 35:159-189.
34. Sharia O., Kuklja M.M. Ab Initio Kinetics of Gas Phase Decomposition Reactions. J. Phys. Chem. A 2010, 114:12656-12661.
35. Sharia O., Kuklja M.M. Modeling Thermal Decomposition Mechanisms in Gaseous and Crystalline Molecular Materials: Application to β-HMX. J. Phys. Chem. B 2011, 115:12677-12686.
36. Sharia O., Kuklja M.M. Surface-Enhanced Decomposition Kinetics of Molecular Materials Illustrated with Cyclotetramethylene-Tetranitramine. J. Phys. Chem. C 2012, 116:11077-11081.
37. Blöchl P.E. Projector Augmented-Wave Method. Phys. Rev. B 1994, 50:17953-17979.
38. Kresse G., Furthmüller J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Comput. Mater. Sci. 1996, 6:15-50.
39. Kresse G., Furthmüller J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54:11169-11186.
40. Kresse G. Hafner, Ab Initio Molecular Dynamics for Liquid Metals. J. Phys. Rev. B 1993, 47:RC558-RC561.
41. Cady H.H., Larson A.C. Pentaerythritol Tetranitrate II: Its Crystal Structure and Transformation to PETN I; an Algorithm for Refinement of Crystal Structures with Poor Data. Acta Cryst. 1975, B31:1864-1869.
42. Conroy M.W., Oleynik I.I., Zybin S.V., White C.T. First-Principles Investigation of Anisotropic Constitutive Relationships in Pentaerythritol Tetranitrate. Phys. Rev. B 2008, 77:094107.
43. Sorescu D.C., Rice B.M., Thompson D.L. Theoretical Studies of the Hydrostatic Compression of RDX, HMX, HNIW, and PETN Crystals. J. Phys. Chem. B 1999, 103:6783-6790.
44. Henkelman G., Uberuaga B.P., Jónsson H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths. J. Chem. Phys. 2000, 113:9901-9904.
45. Dovesi R., Saunders V.R., Roetti C., Orlando R., Zicovich-Wilson C.M., Pascale F., Civalleri B., Doll K., Harrison N.M., Bush I.J., D'Arco Ph., Llunell M. CRYSTAL 2006 User's Manual 2006, University of Torino, Torino.
46. Kudin K.N., Scuseria G.E. Linear-Scaling Density-Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions: Efficient Evaluation of Energy and Forces via the Fast Multipole Method. Phys. Rev. B 2000, 61:16440-16453.
47. Quantum Mechanical Cluster Calculations in Solid State Studies 1991, 470. World Scientific, Singapore. R.W. Grimes, C.R.A. Catlow, A.L. Shluger (Eds.).
48. Zhang Y., Lin H., Truhlar D.G. Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations. J. Chem. Theory Comput. 2007, 3:1378-1398.
49. Kimmel A.V., Sushko P.V., Shluger A.L. Structure and Spectroscopic Properties of Trapped Holes in Silica. J. Non-Cryst. Solids 2007, 353:599-604.
50. 2. Phys. Rev. Lett. 2007, 99:155504.
51. Beck K.M., Henyk M., Wang C., Trevisanutto P.E., Sushko P.V., Hess W.P., Shluger A.L. Site-Specific Laser Modification of MgO Nanoclusters: Towards Atomic-Scale Surface Structuring. Phys. Rev. B 2006, 74:045404.
52. Maurer P., Laio A., Hugosson H.W., Colombo M.C., Rothlisberger U. Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations Through Force Matching. J. Chem. Theort Comput. 2007, 3(2):628-639.
53. Senn H.M., Thiel W. QM/MM Methods for Biological Systems. Top. Curr. Chem. 2007, 268:173-290.
54. Senn H.M., Thiel W. QM/MM Methods for Biological Systems. Angew. Chem. Int. Ed. 2009, 48:1198-1229.
55. Swerts B., Van Droogenbroeck J., Peeters A., Van Alsenoy C. A Linearly Scaling QM/MM Method to Study Molecular Crystals Using BRABO/CHARMM: Application to 2-(2-Methyl-3-Chloroanilino) Nicotinic Acid. J. Phys. Chem. A 2002, 106:4245-4250.
56. Kuklja M.M., Zerilli F.J., Sushko P. Embedded Cluster Model: Application to Molecular Crystals. Invited Paper for MRS Proceedings 2004, Vol. 800:211-222. R.W. Armstrong, N.N. Thadhani, W.H. Wilson, J.J. Gilman, Z. Munir, R.L. Simpson (Eds.).
57. Kimmel A.V., Sushko P.V., Shluger A.L., Kuklja M.M. Modeling Proton Transfer and Polarons in a Molecular Crystal Diamino-Dinitroethylene. Phys. Rev. B 2009, 80:134108.
58. Kimmel A.V., Sushko P.V., Shluger A.L., Kuklja M.M. Effect of Molecular and Lattice Structure on Hydrogen Transfer in Molecular Crystals of Diamino-Dinitroethylene and Triamino-Trinitrobenzene. J. Phys. Chem. A 2008, 112(19):4496-4500.
59. Sushko P., Shluger A.L., Catlow C.R.A. Relative Energies of Surface and Defect States: Ab Initio Calculations for the MgO (001) Surface. SURF. Sci. 2000, 450:153-170.
60. 3. J. Am. Chem. Soc. 2007, 129:942-951.
61. Braithwaite J.S., Sushko P.V., Wright K., Catlow C.R.A. Hydrogen Defects in Forsterite: A Test Case for the Embedded Cluster Method. J. Chem. Phys. 2002, 116:2628.
62. Diwald O., Sterrer M., Knözinger E., Sushko P.V., Shluger A.L. Wavelength Selective Excitation of Surface Oxygen Anions on Highly Dispersed MgO. J. Chem. Phys. 2002, 116:1707.
63. Mysovsky A.S., Sushko P.V., Mukhopadhyay S., Edwards A.H., Shluger A.L. Calibration of Embedded-Cluster Method for Defect Studies in Amorphous Silica. Phys. Rev. B 2004, 69(8):085202.
64. Fletcher R. A New Approach to Variable Metric Algorithms. Comput. J. 1970, 13:317-322.
65. Goldfarb D. A Family of Variable-Metric Methods Derived by Variational Means. Math. Comput. 1970, 24:23-26.
66. Sushko P.V., Abarenkov I.V. General Purpose Electrostatic Embedding Potential. J. Chem. Theory Comput. 2010, 6:1323-1333.
67. Behrens R. Thermal Decomposition of Energetic Materials: Temporal Behaviors of the Rates of Formation of the Gaseous Pyrolysis Products from Condensed-Phase Decomposition of Octahydro-1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine. J. Phys. Chem. 1990, 94:6706-6718.
68. Behrens R., Bulusu S. Thermal Decomposition of Energetic Materials. 2. Deuterium Isotope Effects and Isotopic Scrambling in Condensed-Phase Decomposition of Octahydro-1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine. J. Phys. Chem. 1991, 95:5838-5845.
69. Brill B.T., Brush P.G., Kinloch S.A., Gray P. Condensed Phase Chemistry of Explosives and Propellants at High Temperature: HMX, RDX and BAMO [and Discussion]. Phil. Trans. R. Soc. Lond. A Phys. Eng. Sci. 1992, 339:377-385.
70. Chakraborty D., Muller R.P., Dasgupta S., Goddard W.A. Mechanism for Unimolecular Decomposition of HMX (1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine), an Ab Initio Study. J. Phys. Chem. A 2001, 105:1302-1314.
71. Lewis J.P., Glaesemann K.R., VanOpdorp K., Voth G.A. Ab Initio Calculations of Reactive Pathways for α-Octahydro-1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine (α-HMX). J. Phys. Chem. A 2000, 104:11384-11389.
72. Cobos C.J. DFT Study of the Thermochemistry of Gas-Phase 1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetraazacyclooctane (β-HMX). J. Mol. Struct. (THEOCHEM) 2005, 714:147-152.
73. Zhang L., Zybin S.V., van Duin A.C.T., Dasgupta S., Goddard W.A. Carbon Cluster Formation During Thermal Decomposition of Octahydro-1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine and 1, 3, 5-Triamino-2, 4, 6-Trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations. J. Phys. Chem. A 2009, 113:10619-10640.
74. Velardez G.F., Alavi S., Thompson D.L. Theoretical Predictions of the Initial Decomposition Steps of Dimethylnitramine. J. Chem. Phys. 2005, 123:074313.
75. Zhang S., Nguyen H.N., Truong T.N. Theoretical Study of Mechanisms, Thermodynamics, and Kinetics of the Decomposition of Gas-Phase α-HMX (Octahydro-1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocine). J. Phys. Chem. A 2003, 107:2981-2989. Our results can be compared with this work with caution, as α-HMX is simulated and a different methodology is used for calculations.
76. Manaa M.R., Fried L.E., Melius C.F., Elstner M., Frauenheim Th. Decomposition of HMX at Extreme Conditions: A Molecular Dynamics Simulation. J. Phys. Chem. A 2002, 106(39):9024-9029.
77. Brill T.B., Gongwer P.E., Williams G.K. Thermal Decomposition of Energetic Materials. 66. Kinetic Compensation Effects in HMX, RDX, and NTO. J. Phys. Chem. 1994, 98:12242-12247.
78. Samoilenko N.G., Vinokurov A.A., Abramov V.G., Merzhanov A.G. Russ. J. Phys. Chem. 1970, 44:22-24.
79. Campana J.E., Doyle R.J. Evidence for Cluster Ion Structure and Condensed-Phase Properties in the Gas-Phase Cluster Ion Distributions from Methylenenitramine Telomers. J. Chem. Soc. Chem. Commun. 1985, 2:45-46.
80. Kitaigorodskii A.I. Organic Chemical Crystallography 1958, 120-124. Consultants Bureau, New York, NY, 216-217, 263-264.
81. Olsen C.S., Scroggins H.S. High-Performance Liquid Chromatographic Determination of The Nitrate Esters Isosorbide Dinitrate, Pentaerythritol Tetranitrate, and Erythrityl Tetranitrate in Various Tablet Forms. J. Pharm. Sci. 1984, 73:1303-1304.
82. Gori T., Daiber A. Non-Hemodynamic Effects of Organic Nitrates and the Distinctive Characteristics of Pentaerithrityl Tetranitrate. Am. J. Cardiovas. Drugs 2009, 9:7-15.
83. Gruzdkov Y.A., Gupta Y.M. Shock Wave Initiation of Pentaerythritol Tetranitrate Single Crystals: Mechanism of Anisotropic Sensitivity. J. Phys. Chem. A 2000, 104:11169-11176.
84. Gruzdkov Y.A., Gupta Y.M. Vibrational Properties and Structure of Pentaerythritol Tetranitrate. J. Phys. Chem. A 2001, 105:6197-6202.
85. Zhang G., Weeks B.L., Zhang X. Crystal Growth of Organic Energetic Materials: Pentaerythritol Tetranitrate. Cent. Eur. J. Eng. 2012, 2:336-346.
86. Lindner V. Explosives and Propellants. In Kirk-Othmer Encyclopedia of Chemical Technology 1993, Vol. 10:22. Wiley, New York, NY. 4th ed. J.I. Kroschwitz, M. Howe-Grant (Eds.).
87. Zaoui A., Sekkal W. Molecular Dynamics Study of Mechanical and Thermodynamic Properties of Pentaerythritol Tetranitrate. Solid State Commun. 2001, 118:345-350.
88. Dreger Z.A., Gruzdkov Y.A., Gupta Y.M., Dick J.J. Shock Wave Induced Decomposition Chemistry of Pentaerythritol Tetranitrate Single Crystals: Time-Resolved Emission Spectroscopy. J. Phys. Chem. B 2002, 106:247-256.
89. 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.
90. Dick J.J. Effect of Crystal Orientation on Shock Initiation Sensitivity of Pentaerythritol Tetranitrate Explosive. Appl. Phys. Lett. 1984, 44:859-861.
91. Dick J.J. Anomalous Shock Initiation of Detonation in Pentaerythritol Tetranitrate Crystals. J. Appl. Phys. 1997, 81:601-612.
92. Landerville A.C., Oleynik I.I., White C.T. Reactive Molecular Dynamics of Hypervelocity Collisions of PETN Molecules. J. Phys. Chem. A 2009, 113:12094-12104.
93. Zhurova E.A., Stash A.I., Tsirelson V.G., Zhurov V.V., Bartashevich E.V., Potemkin V.A., Pinkerton A.A. Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal. J. Am. Chem. Soc. 2006, 128:14728-14734.
94. Klapötke T.M., Krumm B., Ilg R., Troegel D., Tacke R. The Sila-Explosives Si(CH2N3)4 and Si(CH2ONO2)4: Silicon Analogues of the Common Explosives Pentaerythrityl Tetraazide, C(CH2N3)4, and Pentaerythritol Tetranitrate, C(CH2ONO2)4. J. Am. Chem. Soc. 2007, 129:6908-6915.
95. Gruzdkov Y.A., Dreger Z.A., Gupta Y.M. Experimental and Theoretical Study of Pentaerythritol Tetranitrate Conformers. J. Phys. Chem. A 2004, 108:6216-6221.
96. Hemmi N., Dreger Z.A., Gruzdkov Y.A., Winey J.M., Gupta Y.M. Raman Spectra of Shock Compressed Pentaerythritol Tetranitrate Single Crystals: Anisotropic Response. J. Phys. Chem. B 2006, 110:20948-20953.
97. Ng W.L., Field J.E., Hauser H.M. Study of the Thermal Decomposition of Pentaerythritol Tetranitrate. J. Chem. Soc. Perkin Trans. 1976, 2:637-639.
98. Ng W.L., Field J.E., Hauser H.M. Thermal, Fracture and Laser-Induced Decomposition of Pentaerythritol Tetranitrate. J. Appl. Phys. 1986, 59:3945-3952.
99. Andreev K.K., Kaidymov B.I. Thermal Decomposition of Nitrate Esters. II. Thermal Decomposition of Pentaerythritol Tetranitrate. Russ. J. Phys. Chem. 1961, 35:1324-1330.
100. Chambers D.M. Perspectives on Pentaerythritol Tetranitrate (PETN) Decomposition 2002, 1-18. Lawrence Livermore National Laboratory, Livermore, CA, UCRLID-148956.
101. Van der Merwe M., Fouche F.C., Von Abo M. 1986, 62. Fraunhofer Institut fur Chemische Technologie (ICT), Karsruhe, Germany.
102. Wu C.J., Manaa M.R., Fried L.E. Tight Binding Molecular Dynamic Simulation of PETN Decomposition at an Extreme Condition. Mater. Res. Soc. Symp. Proc. 2006, 987:4-11.
103. Robertson A.J.B. The Thermal Decomposition of Pentaerythritol Tetranitrate, Nitroglycerin, Ethylenediamine Dinitrate and Ammonium Nitrate. J. Soc. Chem. Ind. 1948, 67:221-224.
104. Rogers R.N., Morris E.D. On Estimating Activation Energies with a Differential Scanning Calorimeter. Anal. Chem. 1966, 38:412-414.
105. Maycock J.N., Pai Verneker V.R. Characterization of Thermal and Photosublimation of Organic Explosives by Thermobarogravimetric Techniques. Thermochim. Acta 1970, 1:191-198.
106. Volltrauer H.N. Real Time Low Temperature Decomposition of Explosives-PETN. J. Haz. Mater. 1982, 5:353-357.
107. Oxley J.C., Smith J.L., Brady J.E., Brown A.C. Characterization and Analysis of Tetranitrate Esters. Propel. Explos. Pyrotech. 2012, 37:24-39.
108. Roos B.D., Brill T.B. Thermal Decomposition of Energetic Materials 82. Correlations of Gaseous Products with the Composition of Aliphatic Nitrate Esters. Combust. Flame 2002, 128:181-190.
109. 4] Following Electronic Excitation. J. Chem. Phys. 2011, 135:154305-154305-10.
110. Aluker E.D., Krechetov A.G., Mitrofanov A.Y., Nurmukhametov D.R., Kuklja M.M. Laser Initiation of Energetic Materials: Selective Photoinitiation Regime in Pentaerythritol Tetranitrate. J. Phys. Chem. C 2011, 115:6893-6901.
111. Tsyshevsky R., Sharia O., Kuklja M. Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate. J. Phys. Chem. C 2013, 117:18144-18153.
112. Tsyshevsky, R. et al. Electronic Structure and Energies of Electronic Transitions of PETN Crystals, to be published, 2014.
113. Wu C.J., Ree F.H., Yoo C.-S. A Quantum Mechanical Molecular Dynamics Study of Binary Collisions of Pentaerythritol Tetranitrate (PETN): Its Correlation to Shock Sensitivity. Propel. Explos. Pyrotech. 2004, 29:296-303.
114. Zybin S.V., Goddard W.A., Xu P., van Duin A.C.T., Thompson A.P. Physical Mechanism of Anisotropic Sensitivity in Pentaerythritol Tetranitrate from Compressive-Shear Reaction Dynamics Simulations. Appl. Phys. Lett. 2010, 96:081918-081918-3.
115. Nazin G.M., Manelis G.B., Rubtsov Yu.I., Strunin V.A. Thermal Decomposition and Combustion of Explosives and Propellants 2003, 376. CRC Press, Moscow, Russia.
116. 2 Groups. J. Org. Chem. 1985, 50:1031-1036.
117. Booth R.S., Lam C.-S., Butler L.J. A Novel Mechanism for Nitric Oxide Production in Nitroalkyl Radicals that Circumvents Nitro-Nitrite Isomerization. J. Phys. Chem. Lett. 2013, 4:547-550.
118. Brook A.G. Molecular Rearrangements of Organosilicon Compounds. Acc. Chem. Res. 1974, 7:77-84.
119. 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.
120. Hiskey M.A., Brower K.R., Oxley J.C. Thermal Decomposition of Nitrate Esters. J. Phys. Chem. 1991, 95:3955-3960.
121. 2 Bond Dissociation and the Mechanism of the Gas-Phase Monomolecular Decomposition of Aliphatic Alcohol Nitroesters. J. Mol. Struct. (THEOCHEM) 2004, 686:185-192.
122. Sadhukhan S., Muñoz D., Adamo C., Scuseria G.E. Predicting Proton Transfer Barriers with Density Functional Methods. Chem. Phys. Lett. 1999, 306:83-87.
123. Nachimuthu S., Gao J., Truhlar D.G. A Benchmark Test Suite for Proton Transfer Energies and Its Use to Test Electronic Structure Model Chemistries. Chem. Phys. 2012, 400:8-12.
124. Zhang C., Wang X., Zhou M. Isomers and Isomerization Reactions of Four Nitro Derivatives of Methane. J. Comput. Chem. 2011, 32:1760-1768.
125. Kimmel A.V., Sushko P.V., Shluger A.L., Kuklja M.M. Effect of Charged and Excited States on the Decomposition of 1,1-Diamino-2,2-Dinitroethylene Molecules. J. Chem. Phys. 2007, 126:234711-234711-10.
126. Gindulyté A., Masaa L., Huang L., Karle J. Ab Initio Study of Unimolecular Decomposition of Nitroethylene. J. Phys. Chem. A 1999, 103:11040-11044.
127. 5O+NO Reactions. J. Phys. Chem. B 2005, 109:8367-8373.
128. Fayet G., Joubert L., Rotureau P., Adamo C. Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes. J. Phys. Chem. A 2008, 112:4054-4059.
129. Cohen R., Zeiri Y., Wurzberg E., Kosloff R. Mechanism of Thermal Unimolecular Decomposition of TNT (2,4,6-Trinitrotoluene): A DFT Study. J. Phys. Chem. A 2007, 111:11074-11083.
130. Loebbecke S., Schuppler H., Schweikert W. Thermal Properties of Different Substituted Energetic Furoxans 2002.
131. Zheng W., Wang J., Ren X., Zhang L., Zhou Y. An Investigation on Thermal Decomposition of BNFF-CMDB Propellants. Propel. Explos. Pyrotech. 2007, 32:520-524.
132. Kotomin A.A., Kozlov A.S., Dushenok S.A. Detonatability of High-Energy-Density Heterocyclic Compounds. Russ. J. Phys. Chem. 2007, 1:573-575.
133. Wang J., Dong H.S., Huang Y.G., Li J.S. Properties of 3,4-Bis(nitrofurazano)furoxan 2006.
134. Stepanov A.I., Dashko D.V., Astrat'ev A.A. 3,4-Bis(4'-nitrofurazan-3'-yl)furoxan: A Melt Cast Powerful Explosive and a Valuable Building Block in 1,2,5-Oxadiazole Chemistry. Cent. Eur. J. Energy Mater. 2012, 9:329-342.
135. Feng-qi Z., Pei C., Rong-zu Hu., Yang L., Zhi-zhong Z., Yan-shui Z., Xu-wu Y., Yin G., Sheng-li G., Qi-zhen S. Thermochemical Properties and Non-isothermal Decomposition Reaction Kinetics of 3,4-Dinitrofurazanfuroxan (DNTF). J. Haz. Mater. 2004, 113:67-71.
136. Wei T., Wu J., Zhu W., Zhang C., Xiao H. Characterization of Nitrogen-Bridged 1,2,4,5-Tetrazine-, Furazan-, and 1H-Tetrazole-Based Polyheterocyclic Compounds: Heats Of Formation, Thermal Stability, and Detonation Properties. J. Mol. Model. 2012, 18:3467-3479.
137. Zhang X., Zhu W., Xiao H. Comparative Theoretical Studies of Energetic Substituted Carbon- and Nitrogen-Bridged Difurazans. J. Phys. Chem. A 2010, 114:603-612.
138. Zhang X., Zhu W., Xiao H. Theoretical Studies on Heats of Formation, Detonation Properties, and Bond Dissociation Energies of Monofurazan Derivatives. Int. J. Quant. Chem. 2010, 110:1549-1558.
139. Wang L., Yi C., Zou H., Liu Y., Li S. Theoretical Study on the Thermal Decomposition Mechanism of 3,3'-Dinitro-4,4'-Azoxyfurazan. Comput. Theoret. Chem. 2011, 963:135-140.
140. Guo Y.Q., Bhattacharya A., Bernstein E.R. Excited Electronic State Decomposition of Furazan Based Energetic Materials: 3,3'-Diamino-4,4'-Azoxyfurazan and Its Model Systems, Diaminofurazan and Furazan. J. Chem. Phys. 2008, 128:034303.
141. Bhattacharya A., Guo Y.Q., Bernstein E.R. Nonadiabatic Reaction of Energetic Molecules. Acc. Chem. Res. 2010, 43:1476-1485.
142. Tsyshevsky R., Kuklja M.M. Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling. Molecules 2013, 18(7):8500-8517. Special Issue: Computational Chemistry.
143. Brill T.B. Energetic Materials: Detonation, Combustion 2003, Elsevier, Amsterdam. P.A. Politzer, J.S. Murray (Eds.).
144. Brill T.B., James K.J. Kinetics and Mechanisms of Thermal Decomposition of Nitroaromatlc Explosives. Chem. Rev. 1993, 93:2667-2692.
145. Brill T.B., James K.J. Thermal Decomposition of Energetic Materials. 61. Perfidy in the Amino-2,4,6-Trinitrobenzene Series of Explosives. J. Phys. Chem. 1993, 97:8752.
146. Zhang C. Computational Investigation of the Detonation Properties of Furazans and Furoxans. J. Mol. Struct. (THEOCHEM) 2006, 765:77-83.
147. Korolev V.L., Petukhova T.V., Pivina T.S., Porollo A.A., Sheremetev A.B., Suponitskii K.Yu., Ivshin V.P. Thermal Decomposition Mechanisms of Nitro-1,2,4-Triazoles: A Theoretical Study. Russ. Chem. Bull. Int. Ed. 2006, 55:1388-1410.
148. Wu C.J., Fried L.E. Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push-Pull Nitroaromatic: TATB. J. Phys. Chem. A 2000, 104:6447-6452.
149. 2 Scission in Some Nitroaromatic Molecules. J. Mol. Struct. (THEOCHEM) 2002, 583:69-72.
150. Shao J., Cheng X., Yang X. The C-NO2 Bond Dissociation Energies of Some Nitroaromatic Compounds: DFT Study. Struct. Chem. 2006, 17:547-550.
151. Politzer P., Concha M.C., Grice M.E., Murray J.S., Lane P., Habibollazadeh D. Computational Investigation of the Structures and Relative Stabilities of Amino/Nitro Derivatives of Ethylene. J. Mol. Struct. (THEOCHEM) 1998, 452:75-83.
152. Gindulyté A., Masaa 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.
153. Wodtke A.M., Hintsa E.J., Lee Y.T. Infrared Multiphoton Dissociation of Three Nltroalkanes. J. Phys. Chem. 1986, 90:3549-3558.
154. 2. Can. J. Chem. 1992, 70:572-579.
155. Williams F. Adv. Chem. Phys. 1971, 21:289.
156. Dremin A.N. On the Detonation Theory. Chem. Phys. Rep. 1995, 14:1851-1870.
157. Dremin A.N. Towards Detonation Theory 1999, Springer-Verlag, New York, Inc.
158. Kuklja M.M., Stefanovich E.V., Kunz A.B. An Excitonic Mechanism of Detonation Initiation in Explosives. J. Chem. Phys. 2000, 112:3417.
159. Owens F.J., Sharma J. X-Ray Photoelectron Spectroscopy and Paramagnetic Resonance Evidence for Shock-Induced Intramolecular Bond Breaking in Some Energetic Solids. J. Appl. Phys. 1980, 51:1494-1497.
160. Sharma J., Beard B.C. Structure and Properties of Energetic Materials 1993, Vol. 296. Materials Research Society, Pittsburgh, PA, and other papers presented at this conference. D.H. Liedenberg, R.W. Armstrong, J.J. Gilman (Eds.).
161. Duval G.E. Shock Waves in Condensed Matter 1985, Plenum, New York, NY. Y.M. Gupta (Ed.).
162. Gilman J.J. Chem. Propulsion Inf. Agency 1992, 589:379.
163. Aduev B.P., Aluker E.D., Belokurov G.M., Krechetov A.G. Chem. Phys. Rep. 1997, 16:1479.
164. Aduev B.P., Aluker E.D., Belokurov G.M., Krechetov A.G. Chem. Phys. Rep. 1998, 17:469.
165. Aluker E.D., Aduev B.P., Krechetov A.G., Nurmukhametov D.R., Pashpekin A.S., Tupitsyn E.V., Shvaiko V.N. J. Appl. Phys. 2001, 89:4156.
166. Kunz A.B., Kuklja M.M., Botcher T.R., Russel T.P. Initiation of Chemistry in Molecular Solids by Processes Involving Electronic Excited States. Thermochim. Acta 2002, 384:279-284.
167. Aluker E.D., Aluker N.L., Belokurov G.M., Krechetov A.G., Loboiko B.G., Nurmuhametov D.R., Tupitsyn A.V., Filin V.P. Russ. J. Phys. Chem. B 2010, 4:63.
168. Aluker E.D., Aluker N.L., Krechetov A.G., Mitrofanov A.Y., Nurmuhametov D.R., Shvayko V.N. Russ. J. Phys. Chem. B 2011, 5:67.
169. Aluker E.D., Krechetov A.G., Mitrofanov A.Y., Zverev A.S., Kuklja M.M. J. Phys. Chem. C 2012, 116:24482.
170. Kunz A.B. Phys. Rev. B 1996, 53:9733-9738.
171. Kunz A.B. Ab Initio Investigation of the Crystalline PETN. Mat. Res. Soc. Symp. Proc. 1996, Vol. 418:287-292. Materials Research Society, Pittsburgh, PA. T.B. Brill, T.P. Russel, W.C. Tao, R.B. Warde (Eds.).
172. Kuklja M.M., Kunz A.B. Ab initio Simulation of Defects in Energetic Materials. I. Molecular Vacancy Structure in RDX Crystal. J. Phys. Chem. Solids 2000, 61(1):35-44.
173. Kuklja M.M., Kunz A.B. Ab initio Simulation of Defects in Energetic Materials. II. Hydrostatic Compression of Cyclotrimethylene Trinitramine. J. Appl. Phys. 1999, 86(8):4428-4434.
174. Kuklja M.M., Kunz A.B. Simulation of the Defects in Energetic Materials. III. Structure and Properties of the RDX Crystal with Vacancy Complexes. J. Phys. Chem. 1999, 103:8427-8431.
175. Aluker E.D., Krechetov A.G., Mitrofanov A.Y., Zverev A.S., Kuklja M.M. Topography of Photo-Initiation in Molecular Materials. Molecules 2013, 18:14148-14160.
176. Latypov N.V., Bergman J., Langlet A., Wellmar U., Bemm U. Tetrahedron 1998, 54:11525.
177. Bemm U., Östmark H. Acta Crystallogr. Sect. C: Cryst. Struct. Commun. 1999, C54(1997).
178. Östmark H., Langlet A., Bergman H., Winborg N., Wellmar U., Bemm U. 1998, 807. Office of Naval Research, Arlington, VA.
179. Karlsson S., Östmark H., Eldsäter C., Carlsson T., Bergman H., Wallin S., Pettersson A. 2002, 286-291. Office of Naval Research, Arlington, VA.
180. Gao H.-X., Zhao F.-Q., Hu R.-Z., Pan Q., Wang B.-Z., Yang X.-W., Gao Y., Gao S.-L. Chin. J. Chem. 2006, 24:177.
181. Rashkeev, Tsyshesvky, Kuklja. PETN/MgO, to be published.
182. Sharia, Tsyshesvky, Kuklja. Beta-Delta-HMX, to be published.
183. Petersilka M.G.U.J., Gossmann U.J., Gross E.K.U. Excitation Energies from Time-Dependent Density-Functional Theory. Phys. Rev. Lett. 1996, 76(8):1212.
184. Bauernschmitt R., Ahlrichs R. Treatment of Electronic Excitations Within the Adiabatic Approximation of Time Dependent Density Functional Theory. Chem. Phys. Lett. 1996, 256:454-464.
185. Cossi M., Barone V. Time-Dependent Density Functional Theory for Molecules in Liquid Solutions. J. Chem. Phys. 2001, 115:4708.
186. Casida M.E. Time-Dependent Density Functional Response Theory for Molecules 1995, Vol. 1. World Scientific, Singapore.
187. Adamo C., Scuseria G.E., Barone V. Accurate Excitation Energies from Time-Dependent Density Functional Theory: Assessing the PBE0 Model. J. Chem. Phys. 1999, 111:2889.
188. Marques M.A.L., Gross E.K.U. Time-Dependent Density Functional Theory. Annu. Rev. Phys. Chem. 2004, 55:427-455.
189. Roos B.O., Taylor P.R. A Complete Active Space SCF Method (CASSCF) Using a Density Matrix Formulated Super-CI Approach. Chem. Phys. 1980, 48(2):157-173.
190. Roos B.O. The Complete Active Space Self-Consistent Field Method and Its Applications in Electronic Structure Calculations. Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2 1987, Vol. 69:399-445.
191. Andersson K., Malmqvist P.-K., Roos B.O. Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function. J. Chem. Phys. 1992, 96:1218.
192. Aquilante F., Pedersen T.B., Lindh R., Roos B.O., de Merás A.S., Koch H. Accurate Ab Initio Density Fitting for Multiconfigurational Self-Consistent Field Methods. J. Chem. Phys. 2008, 129:024113.
193. Fang T., Shen J., Li S. Block Correlated Coupled Cluster Method with a Complete-Active-Space Self-Consistent-Field Reference Function: The Formula for General Active Spaces and Its Applications for Multibond Breaking Systems. J. Chem. Phys. 2008, 128:224107.
194. Yanai T., et al. Accelerating Convergence in Iterative Solution for Large-Scale Complete Active Space Self-Consistent-Field Calculations. Int. J. Quantum Chem. 2009, 109:2178-2190.
195. Ivanic J. Direct Configuration Interaction and Multiconfigurational Self-Consistent-Field Method for Multiple Active Spaces with Variable Occupations. I. Method. J. Chem. Phys. 2003, 119:9364.
196. Hoffmann M.R. Third-Order Complete Active Space Self-Consistent Field Based Generalized Van Vleck Perturbation Theory. Chem. Phys. Lett. 1993, 210:193-200.
197. Holstein T. Ann. Phys. (N.Y.) 1959, 8:343.
198. Emin D. Adv. Phys. 1975, 24:305.
199. Hannewald K., StojanovicD́ V.M., Schellekens J.M.T., Bobbert P.A., Kresse G., Hafner J. Phys. Rev. B 2004, 69:075211.
200. Serra S., Iarlori S., Tosatti E., Scandolo S., Righi M.C., Santoro G.E. Chem. Phys. Lett. 2002, 360:487.
201. Pacchioni G., Frigoli F., Ricci D., Weil J.A. Phys. Rev. B 2000, 63:054102.
202. Gavartin J.L., Sushko P.V., Shluger A.L. Phys. Rev. B 2003, 67:035108.
203. Durand P., Barthelat J.C. Theor. Chim. Acta 1975, 38:283.
204. Sulimov V.B., Sushko P.V., Edwards A.H., Shluger A.L., Stoneham A.M. Phys. Rev. B 2002, 66:024108.
205. Silinsh E.A. Organic Molecular Crystals: Their Electronic States. Springer Series in Solid-State Sciences 1980, Vol. 16. Springer, Berlin, Germany. M. Cardona, P. Fulde, H.-J. Queisser (Eds.).
206. Vilfan J. Phys. Stat. Sol. B 1973, 59:351.
207. Chojnacki H. Int. J. Mol. Sci. 2003, 4:408.
208. Tsyshevski, to be published.
209. Rashkeev S.N., Kuklja M.M., Zerilli F.J. Appl. Phys. Lett. 2003, 82:1371.
210. Kuklja M.M., Rashkeev S.N., Zerilli F.J. Appl. Phys. Lett. 2006, 89:071904.
211. Cady H., Larson A. Acta Cryst. 1965, 18:485.
212. Yoo C.S., Holmes N.C., Souers P.C., Wu C.J., Ree F.H., Dick J.J. J. Appl. Phys. 2000, 88:70.
213. Wu C., Ree F.S., Yoo C.S. Propel. Explos. Pyrotech. 2004, 29:296.
214. Glascoe E.A., Zaug J.M., Armstrong M.R., Crowhurst J.C., Grant C.D., Fried L.E. Nanosecond Time-Resolved and Steady-State Infrared Studies of Photoinduced Decomposition of TATB at Ambient and Elevated Pressure. J. Phys. Chem. A 2009, 113:5881-5887.
215. Kuo, K. K., et al. Challenges in Propellants and Combustion: 100 Years after Nobel; Mega Energy Technology Vaesterhaninge (Sweden), 1997.
216. Bowden F.P., Yoffe Y.D. Initiation and Growth of Explosion in Liquids and Solids 1952, 64-65. Cambridge University Press, London.
217. Tarver C.M., et al. J. Phys. Chem. 1996, 100:5794-5799.
218. Zepeda-Ruiz L.A., Maiti A., Gee R., Gilmer G.H., Weeks B.L. Size and Habit Evolution of PETN Crystals-A Lattice Monte Carlo Study. J. Cryst. Growth 2006, 291:461-467.
219. Bourne N.K. On the Laser Ignition and Initiation of Explosives. Proc. R. Soc. Lond. A 2001, 457:1401-1426.
220. Rubenchik A.M. On the Initiation of High Explosives by Laser Radiation. Propel. Explos. Pyrotech. 2007, 32:296-300.
221. Fast Initiation of Explosives. Special Regimes of Detonation: A Collection of Articles 1998, RFYaTs VNIITF, Snezhinsk, (in Russian). V.I. Tarzhanov (Ed.).
222. Danilenko V.V. Explosion: Physics, Engineering, Technology 2010, Mashinostroenie, Moscow, Russia, (in Russian).
223. Brill T.B., Reese C.O. J. Phys. Chem. 1980, 84:1376-1380.
224. Choi C.S., Boutin H.P. Acta Crystallogr. B 1970, 26:1235-1240.
225. Cady H.H., Larson A.C., Cromer D.T. Acta Crystallogr. B 1963, 16:617.
226. Cobbledick R.E., Small R.W.H. Acta Crystallogr. 1974, B30:1918-1922.
227. Herrmann M., Engel W., Eisenreich N. Z. Krist. 1993, 204:129-142.
228. Brill T.B., Karpowicz R.J. J. Phys. Chem. 1982, 86:4260-4265.
229. Lewis J.P. Chem. Phys. Lett. 2003, 371:588-593.
230. Urtiew P.A., Forbes J.W., Tarver C.M., Vandersall K.S., Garcia F., Greenwood D.W., Hsu P.C., Maienschein J.L. 2004, 1053-1056. American Institute of Physics.
231. Henson B.F., Asay B.W., Sander R.K., Son S.F., Robinson J.M., Dickson P.M. Phys. Rev. Lett. 1999, 82:1213-1216.
232. (a) Whelan, D. J.; Mark R. F. A Reassessment of the Kinetics of the Thermal Decomposition of the High Explosive, Delta-HMX, in the Range 508K to 524K, as Studied by Isothermal Gravimetry. NASA 19980218798, 1998.
233. Bulusu S., Weinstein D.I., Autera J.R., Velicky R.W. J. Phys. Chem. 1986, 90:4121-4126.
234. Brand H.V., Rabie R.L., Funk D.J., Diaz-Acosta I., Pulay P., Lippert T.K. J. Phys. Chem. B 2002, 106:10594-10604.
235. Zerilli F.J., Kuklja M.M. J. Phys. Chem. A 2010, 114:5372-5376.
236. Zerilli F.J., Kuklja M.M. J. Phys. Chem. A 2006, 110:5173-5179.
237. Curtin D.Y., Paul I.C. Chem. Rev. 1981, 81:528-541.