Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

Tsyshevsky, Roman; Sharia, Onise; Kuklja, Maija

doi:10.3390/molecules21020236

Title: Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

Journal Article · Fri Feb 19 00:00:00 EST 2016 · Molecules

DOI:https://doi.org/10.3390/molecules21020236· OSTI ID:1254479

Tsyshevsky, Roman ^[1]; Sharia, Onise ^[1]; Kuklja, Maija ^[1]

Univ. of Maryland, College Park, MD (United States)

Our review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Lastly, our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.

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Research Organization:: Univ. of Maryland, College Park, MD (United States)

Sponsoring Organization:: USDOE

Contributing Organization:: National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; N00014-12-1-0529; TG-DMR-130077; OCI-1134872

OSTI ID:: 1254479

Journal Information:: Molecules, Vol. 21, Issue 2; ISSN 1420-3049

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 48 works

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References (119)

VI. On the rate of explosion in gases Chapman, D. L. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 47, Issue 284 https://doi.org/10.1080/14786449908621243	journal	January 1899
Über den Detonationsvorgang in Gasen Döring, W. Annalen der Physik, Vol. 435, Issue 6-7 https://doi.org/10.1002/andp.19434350605	journal	January 1943
Flow Calculations for Pulsating One-Dimensional Detonations Fickett, W. Physics of Fluids, Vol. 9, Issue 5 https://doi.org/10.1063/1.1761791	journal	January 1966
Water, in the Liquid and Five Solid Forms, under Pressure Bridgman, P. W. Proceedings of the American Academy of Arts and Sciences, Vol. 47, Issue 13 https://doi.org/10.2307/20022754	journal	January 1912
The Decomposition of Nitrogen Pentoxide in Inert Solvents Eyring, Henry; Daniels, Farrington Journal of the American Chemical Society, Vol. 52, Issue 4 https://doi.org/10.1021/ja01367a027	journal	April 1930
The Decomposition of Nitrogen Pentoxide in Chemically Active Solvents Eyring, Henry; Daniels, Farrington Journal of the American Chemical Society, Vol. 52, Issue 4 https://doi.org/10.1021/ja01367a028	journal	April 1930
Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review Yan, Qi-Long; Zeman, Svatopluk International Journal of Quantum Chemistry, Vol. 113, Issue 8 https://doi.org/10.1002/qua.24209	journal	June 2012
Quantum Chemistry Derived Criteria for Impact Sensitivity Chen, Zhao-Xu; Xiao, He-Ming Propellants, Explosives, Pyrotechnics, Vol. 39, Issue 4 https://doi.org/10.1002/prep.201300123	journal	February 2014
Modeling High Rate Impact Sensitivity of Perfect RDX and HMX Crystals by ReaxFF Reactive Dynamics Zhang, Luzheng; Zybin, Sergey V.; Van Duin, Adri C. T. Journal of Energetic Materials, Vol. 28, Issue sup1 https://doi.org/10.1080/07370652.2010.504682	journal	October 2010
Ab initio investigation of the structure and electronic properties of the energetic solids TATB and RDX Kunz, A. Barry Physical Review B, Vol. 53, Issue 15 https://doi.org/10.1103/PhysRevB.53.9733	journal	April 1996
An excitonic mechanism of detonation initiation in explosives Kuklja, Maija M.; Stefanovich, Eugene V.; Kunz, A. Barry The Journal of Chemical Physics, Vol. 112, Issue 7 https://doi.org/10.1063/1.480922	journal	February 2000
Role of electronic excitations in explosive decomposition of solids Kuklja, Maija M.; Aduev, B. P.; Aluker, E. D. Journal of Applied Physics, Vol. 89, Issue 7 https://doi.org/10.1063/1.1350631	journal	April 2001
Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: Slip-plane flow and band gap relaxation Kuklja, Maija M.; Rashkeev, Sergey N. Physical Review B, Vol. 75, Issue 10 https://doi.org/10.1103/PhysRevB.75.104111	journal	March 2007
Shear-strain induced decomposition of 1,1-diamino-2,2-dinitroethylene Kuklja, M. M.; Rashkeev, S. N.; Zerilli, F. J. Applied Physics Letters, Vol. 89, Issue 7 https://doi.org/10.1063/1.2335680	journal	August 2006
Electronic Excitations Preceding Shock Initiation in Explosives Sharma, J.; Beard, B. C. MRS Proceedings, Vol. 296 https://doi.org/10.1557/PROC-296-189	journal	January 1992
Direct Measurement of Ultrafast Multiphonon Up-Pumping in High Explosives Chen, Sheah; Tolbert, William A.; Dlott, Dana D. The Journal of Physical Chemistry, Vol. 98, Issue 32 https://doi.org/10.1021/j100083a004	journal	August 1994
Plastic deformation, energy dissipation, and initiation of crystalline explosives Coffey, C. S.; Sharma, J. Physical Review B, Vol. 60, Issue 13 https://doi.org/10.1103/PhysRevB.60.9365	journal	October 1999
Sensitivity and the available free space per molecule in the unit cell Pospíšil, Miroslav; Vávra, Pavel; Concha, Monica C. Journal of Molecular Modeling, Vol. 17, Issue 10 https://doi.org/10.1007/s00894-010-0953-8	journal	January 2011
Impact sensitivity and crystal lattice compressibility/free space Politzer, Peter; Murray, Jane S. Journal of Molecular Modeling, Vol. 20, Issue 5 https://doi.org/10.1007/s00894-014-2223-7	journal	April 2014
π-Stacked Interactions in Explosive Crystals: Buffers against External Mechanical Stimuli Zhang, Chaoyang; Wang, Xiaochuan; Huang, Hui Journal of the American Chemical Society, Vol. 130, Issue 26 https://doi.org/10.1021/ja800712e	journal	July 2008
Analysis of intra- and intermolecular interactions relating to the thermophysical behavior of .alpha.-, .beta.-, and .delta.-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine Brill, T. B.; Reese, C. O. The Journal of Physical Chemistry, Vol. 84, Issue 11 https://doi.org/10.1021/j100448a018	journal	May 1980
Role of Inter- and Intramolecular Bonding on Impact Sensitivity Jones, Travis E. The Journal of Physical Chemistry A, Vol. 116, Issue 45 https://doi.org/10.1021/jp307791z	journal	November 2012
A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules Rice, Betsy M.; Hare, Jennifer J. The Journal of Physical Chemistry A, Vol. 106, Issue 9 https://doi.org/10.1021/jp012602q	journal	March 2002
A relationship between impact sensitivity and the electrostatic potentials at the midpoints of CNO2 bonds in nitroaromatics Murray, Jane S.; Lane, Pat; Politzer, Peter Chemical Physics Letters, Vol. 168, Issue 2 https://doi.org/10.1016/0009-2614(90)85118-V	journal	April 1990
Computational characterization of energetic materials Politzer, Peter; Murray, Jane S.; Seminario, Jorge M. Journal of Molecular Structure: THEOCHEM, Vol. 573, Issue 1-3 https://doi.org/10.1016/S0166-1280(01)00533-4	journal	October 2001
Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO ₂ /N–NO ₂ bond dissociation energies Murray, Jane S.; Concha, Monica C.; Politzer, Peter Molecular Physics, Vol. 107, Issue 1 https://doi.org/10.1080/00268970902744375	journal	January 2009
A Relationship between Impact Sensitivity and Molecular Electronegativity Mullay, J. Propellants, Explosives, Pyrotechnics, Vol. 12, Issue 2 https://doi.org/10.1002/prep.19870120206	journal	April 1987
Predicting the Impact Sensitivities of Polynitro Compounds Using Quantum Chemical Descriptors Badders, N. R.; Wei, C.; Aldeeb, A. A. Journal of Energetic Materials, Vol. 24, Issue 1 https://doi.org/10.1080/07370650500374326	journal	January 2006
Shock-sensitivity relationships for nitramines and nitroaliphatics Politzer, Peter; Murray, Jane S.; Lane, Pat Chemical Physics Letters, Vol. 181, Issue 1 https://doi.org/10.1016/0009-2614(91)90225-X	journal	June 1991
Simple empirical method for prediction of impact sensitivity of selected class of explosives Keshavarz, M.; Pouretedal, H. Journal of Hazardous Materials, Vol. 124, Issue 1-3 https://doi.org/10.1016/j.jhazmat.2005.05.009	journal	September 2005
Prediction of impact sensitivity of nitroaliphatic, nitroaliphatic containing other functional groups and nitrate explosives Keshavarz, Mohammad Hossein Journal of Hazardous Materials, Vol. 148, Issue 3 https://doi.org/10.1016/j.jhazmat.2007.03.022	journal	September 2007
Novel correlation for predicting impact sensitivity of nitroheterocyclic energetic molecules Keshavarz, M.; Pouretedal, H.; Semnani, A. Journal of Hazardous Materials, Vol. 141, Issue 3 https://doi.org/10.1016/j.jhazmat.2006.07.046	journal	March 2007
Calculation of energy barriers for bond rupture in some energetic molecules Owens, F. J. Journal of Molecular Structure: THEOCHEM, Vol. 370, Issue 1 https://doi.org/10.1016/S0166-1280(96)04673-8	journal	October 1996
Predicting Impact Sensitivities of Nitro Compounds on the Basis of a Semi-empirical Rate Constant Mathieu, Didier; Alaime, Thibaud The Journal of Physical Chemistry A, Vol. 118, Issue 41 https://doi.org/10.1021/jp507057r	journal	October 2014
Acid-Base Interactions in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle-Insights to Reactivity and Sensitivity of Energetic Materials Koch, Ernst-Christian Propellants, Explosives, Pyrotechnics, Vol. 30, Issue 1 https://doi.org/10.1002/prep.200400080	journal	February 2005
The relationship of Impact Sensitivity with Structure of Organic High Explosives. II. Polynitroaromatic explosives Kamlet, M. J.; Adolph, H. G. Propellants, Explosives, Pyrotechnics, Vol. 4, Issue 2 https://doi.org/10.1002/prep.19790040204	journal	April 1979
Neural networks study on the correlation between impact sensitivity and molecular structures for nitramine explosives Jun, Zhao; Xin-lu, Cheng; Bi, He Structural Chemistry, Vol. 17, Issue 5 https://doi.org/10.1007/s11224-006-9101-6	journal	September 2006
Investigation of the Various Structure Parameters for Predicting Impact Sensitivity of Energetic Molecules via Artificial Neural Network Keshavarz, Mohammad Hossein; Jaafari, Mohammad Propellants, Explosives, Pyrotechnics, Vol. 31, Issue 3 https://doi.org/10.1002/prep.200600030	journal	June 2006
Prediction of the Impact Sensitivity by Neural Networks Nefati, Hedi; Cense, Jean-Michel; Legendre, Jean-Jacques Journal of Chemical Information and Computer Sciences, Vol. 36, Issue 4 https://doi.org/10.1021/ci950223m	journal	January 1996
Ab Initio Kinetics of Gas Phase Decomposition Reactions Sharia, Onise; Kuklja, Maija M. The Journal of Physical Chemistry A, Vol. 114, Issue 48 https://doi.org/10.1021/jp108065c	journal	December 2010
Modeling Thermal Decomposition Mechanisms in Gaseous and Crystalline Molecular Materials: Application to β-HMX Sharia, Onise; Kuklja, Maija M. The Journal of Physical Chemistry B, Vol. 115, Issue 44 https://doi.org/10.1021/jp202733d	journal	November 2011
Rapid Materials Degradation Induced by Surfaces and Voids: Ab Initio Modeling of β-Octatetramethylene Tetranitramine Sharia, Onise; Kuklja, Maija M. Journal of the American Chemical Society, Vol. 134, Issue 28 https://doi.org/10.1021/ja3044695	journal	July 2012
Surface-Enhanced Decomposition Kinetics of Molecular Materials Illustrated with Cyclotetramethylene-tetranitramine Sharia, Onise; Kuklja, Maija M. The Journal of Physical Chemistry C, Vol. 116, Issue 20 https://doi.org/10.1021/jp301723j	journal	May 2012
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Accurate reaction paths using a Hessian based predictor–corrector integrator Hratchian, Hrant P.; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 120, Issue 21 https://doi.org/10.1063/1.1724823	journal	June 2004
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method Hratchian, H. P.; Schlegel, H. B. Journal of Chemical Theory and Computation, Vol. 1, Issue 1 https://doi.org/10.1021/ct0499783	journal	October 2004
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Surface energies of high explosives PETN and RDX from contact angle measurements Elban, Wayne L. Journal of Materials Science, Vol. 14, Issue 4 https://doi.org/10.1007/BF00550739	journal	April 1979
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Reaction-rate theory: fifty years after Kramers Hänggi, Peter; Talkner, Peter; Borkovec, Michal Reviews of Modern Physics, Vol. 62, Issue 2 https://doi.org/10.1103/RevModPhys.62.251	journal	April 1990
Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules Garrett, Bruce C.; Truhlar, Donald G. The Journal of Physical Chemistry, Vol. 83, Issue 8 https://doi.org/10.1021/j100471a031	journal	April 1979
Predicting proton transfer barriers with density functional methods Sadhukhan, Shaumo; Muñoz, David; Adamo, Carlo Chemical Physics Letters, Vol. 306, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)00442-X	journal	June 1999
A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries Nachimuthu, Santhanamoorthi; Gao, Jiali; Truhlar, Donald G. Chemical Physics, Vol. 400 https://doi.org/10.1016/j.chemphys.2012.01.014	journal	May 2012
Crystal growth of organic energetic materials: pentaerythritol tetranitrate Zhang, Gengxin; Weeks, Brandon; Zhang, Xin Open Engineering, Vol. 2, Issue 3 https://doi.org/10.2478/s13531-012-0012-6	journal	January 2012
Thermal decomposition of energetic materials 82. Correlations of gaseous products with the composition of aliphatic nitrate esters Roos, Brian D.; Brill, Thomas B. Combustion and Flame, Vol. 128, Issue 1-2 https://doi.org/10.1016/S0010-2180(01)00343-1	journal	January 2002
Study of the thermal decomposition of pentaerythritol tetranitrate Ng, Wee Lam; Field, John E.; Hauser, Herman M. Journal of the Chemical Society, Perkin Transactions 2, Issue 6 https://doi.org/10.1039/p29760000637	journal	January 1976
The thermal decomposition of pentaerythritol tetranitrate, nitroglycerin, ethylenediamine dinitrate and ammonium nitrate Robertson, A. J. B. Journal of the Society of Chemical Industry, Vol. 67, Issue 6 https://doi.org/10.1002/jctb.5000670603	journal	June 1948
On Estimating Activation Energies with a Differential Scanning Calorimeter. Rogers, R. N.; Morris, E. D. Analytical Chemistry, Vol. 38, Issue 3 https://doi.org/10.1021/ac60235a009	journal	March 1966
Characterization of thermal and photosublimation of organic explosives by thermobarogravimetric techniques Maycock, J. N.; Pai Verneker, V. R. Thermochimica Acta, Vol. 1, Issue 2 https://doi.org/10.1016/0040-6031(70)85009-2	journal	May 1970
Real time low temperature decomposition of explosives - PETN Volltrauer, H. N. Journal of Hazardous Materials, Vol. 5, Issue 4 https://doi.org/10.1016/0304-3894(82)85023-1	journal	April 1982
Characterization and Analysis of Tetranitrate Esters Oxley, Jimmie C.; Smith, James L.; Brady, Joseph E. Propellants, Explosives, Pyrotechnics, Vol. 37, Issue 1 https://doi.org/10.1002/prep.201100059	journal	February 2012
Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate Tsyshevsky, Roman V.; Sharia, Onise; Kuklja, Maija M. The Journal of Physical Chemistry C, Vol. 117, Issue 35 https://doi.org/10.1021/jp407754q	journal	August 2013
Explanation of the Colossal Detonation Sensitivity of Silicon Pentaerythritol Tetranitrate (Si-PETN) Explosive Liu, Wei-Guang; Zybin, Sergey V.; Dasgupta, Siddharth Journal of the American Chemical Society, Vol. 131, Issue 22 https://doi.org/10.1021/ja809725p	journal	June 2009
Thermal decomposition of nitrate esters Hiskey, Michael A.; Brower, Kay R.; Oxley, Jimmie C. The Journal of Physical Chemistry, Vol. 95, Issue 10 https://doi.org/10.1021/j100163a013	journal	May 1991
A study of the crystal structure of β-cyclotetramethylene tetranitramine by neutron diffraction Choi, C. S.; Boutin, H. P. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 26, Issue 9 https://doi.org/10.1107/S0567740870003941	journal	September 1970
Thermal decomposition of energetic materials 3. A high-rate, in situ, FTIR study of the thermolysis of RDX and HMX with pressure and heating rate as variables Oyumi, Y.; Brill, T. B. Combustion and Flame, Vol. 62, Issue 3 https://doi.org/10.1016/0010-2180(85)90147-6	journal	December 1985
The response of the HMX-based material PBXN-9 to thermal insults: Thermal decomposition kinetics and morphological changes Glascoe, Elizabeth A.; Hsu, Peter C.; Keo Springer, H. Thermochimica Acta, Vol. 515, Issue 1-2 https://doi.org/10.1016/j.tca.2010.12.021	journal	March 2011
Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives Brill, Thomas B.; James, Kenneth J. Chemical Reviews, Vol. 93, Issue 8 https://doi.org/10.1021/cr00024a005	journal	December 1993
Thermal Decomposition of Energetic Materials. 66. Kinetic Compensation Effects in HMX, RDX, and NTO Brill, T. B.; Gongwer, P. E.; Williams, G. K. The Journal of Physical Chemistry, Vol. 98, Issue 47 https://doi.org/10.1021/j100098a020	journal	November 1994
Surface-Accelerated Decomposition of δ-HMX Sharia, Onise; Tsyshevsky, Roman; Kuklja, Maija M. The Journal of Physical Chemistry Letters, Vol. 4, Issue 5 https://doi.org/10.1021/jz302166p	journal	February 2013
Effect of Polar Surfaces on Decomposition of Molecular Materials Kuklja, Maija M.; Tsyshevsky, Roman V.; Sharia, Onise Journal of the American Chemical Society, Vol. 136, Issue 38 https://doi.org/10.1021/ja506297e	journal	September 2014
Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study Chakraborty, Debashis; Muller, Richard P.; Dasgupta, Siddharth The Journal of Physical Chemistry A, Vol. 105, Issue 8 https://doi.org/10.1021/jp0026181	journal	March 2001
Estimated kinetics and thermochemistry of some initial unimolecular reactions in the thermal decomposition of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane in the gas phase Shaw, Robert; Walker, Franklin E. The Journal of Physical Chemistry, Vol. 81, Issue 25 https://doi.org/10.1021/j100540a040	journal	December 1977
The crystal structure of the δ-form of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (δ-HMX) Cobbledick, R. E.; Small, R. W. H. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 30, Issue 8 https://doi.org/10.1107/S056774087400611X	journal	August 1974
Thermal expansion, transitions, sensitivities and burning rates of HMX Herrmann, Michael; Engel, Walter; Eisenreich, Norbert Propellants, Explosives, Pyrotechnics, Vol. 17, Issue 4 https://doi.org/10.1002/prep.19920170409	journal	July 1992
Dynamic Measurement of the HMX $β$ - $δ$ Phase Transition by Second Harmonic Generation Henson, B. F.; Asay, B. W.; Sander, R. K. Physical Review Letters, Vol. 82, Issue 6 https://doi.org/10.1103/PhysRevLett.82.1213	journal	February 1999
The β–δ phase transition in the energetic nitramine octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Thermodynamics Henson, B. F.; Smilowitz, L.; Asay, B. W. The Journal of Chemical Physics, Vol. 117, Issue 8, p. 3780-3788 https://doi.org/10.1063/1.1495398	journal	August 2002
Shock Sensitivity of LX-04 Containing Delta Phase HMX at Elevated Temperatures Urtiew, P. A. SHOCK COMPRESSION OF CONDENSED MATTER - 2003: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings https://doi.org/10.1063/1.1780419	conference	January 2004
On the Difference in Impact Sensitivity of Beta and Delta HMX Asay, Blaine; Henson, Bryan; Smilowitz, Laura Journal of Energetic Materials, Vol. 21, Issue 4 https://doi.org/10.1080/713770434	journal	October 2003
Mesoscale evolution of voids and microstructural changes in HMX-based explosives during heating through the β-δ phase transition Willey, Trevor M.; Lauderbach, Lisa; Gagliardi, Franco Journal of Applied Physics, Vol. 118, Issue 5 https://doi.org/10.1063/1.4927614	journal	August 2015
Thermal decomposition models for HMX-based plastic bonded explosives Tarver, Craig M.; Tran, Tri D. Combustion and Flame, Vol. 137, Issue 1-2 https://doi.org/10.1016/j.combustflame.2004.01.002	journal	April 2004
Solid phase transition kinetics. The role of intermolecular forces in the condensed-phase decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine Brill, T. B.; Karpowicz, R. J. The Journal of Physical Chemistry, Vol. 86, Issue 21 https://doi.org/10.1021/j100218a033	journal	October 1982
Kinetic Data for Solid Phase Transitions by Fourier Transform Infrared Spectroscopy Karpowicz, R. J.; Brill, T. B. Applied Spectroscopy, Vol. 37, Issue 1 https://doi.org/10.1366/0003702834634118	journal	January 1983
Deuterium kinetic isotope effect in the thermal decomposition of 1,3,5-trinitro-1,3,5-triazacyclohexane and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane: its use as an experimental probe for their shock-induced chemistry Bulusu, Suryanarayana; Weinstein, David I.; Autera, Joseph R. The Journal of Physical Chemistry, Vol. 90, Issue 17 https://doi.org/10.1021/j100408a057	journal	August 1986
Synthesis and reactions of 1,1-diamino-2,2-dinitroethylene Latypov, Nikolai V.; Bergman, Jan; Langlet, Abraham Tetrahedron, Vol. 54, Issue 38 https://doi.org/10.1016/S0040-4020(98)00673-5	journal	September 1998
1,1-Diamino-2,2-dinitroethylene: a Novel Energetic Material with Infinite Layers in Two Dimensions Bemm, U.; Östmark, H. Acta Crystallographica Section C Crystal Structure Communications, Vol. 54, Issue 12 https://doi.org/10.1107/S0108270198007987	journal	December 1998
Study on the decomposition kinetics of FOX-7 and HNF de Klerk, W. P. C.; Popescu, C.; van der Heijden, A. E. D. M. Journal of Thermal Analysis and Calorimetry, Vol. 72, Issue 3, p. 955-966 https://doi.org/10.1023/A:1025038819979	journal	January 2003
Computational investigation of the structures and relative stabilities of amino/nitro derivatives of ethylene Politzer, Peter; Concha, Monica C.; Grice, M. Edward Journal of Molecular Structure: THEOCHEM, Vol. 452, Issue 1-3 https://doi.org/10.1016/S0166-1280(98)00136-5	journal	October 1998
Effect of charged and excited states on the decomposition of 1,1-diamino-2,2-dinitroethylene molecules Kimmel, Anna V.; Sushko, Peter V.; Shluger, Alexander L. The Journal of Chemical Physics, Vol. 126, Issue 23 https://doi.org/10.1063/1.2741530	journal	June 2007
Proposed Mechanism of 1,1-Diamino-Dinitroethylene Decomposition: A Density Functional Theory Study Gindulytė, Asta; Massa, Lou; Huang, Lulu The Journal of Physical Chemistry A, Vol. 103, Issue 50 https://doi.org/10.1021/jp991794a	journal	December 1999
Self-Accelerated Mechanochemistry in Nitroarenes Kuklja, Maija M.; Rashkeev, Sergey N. The Journal of Physical Chemistry Letters, Vol. 1, Issue 1 https://doi.org/10.1021/jz9001967	journal	November 2009
Thermal decomposition pathways for 1,1-diamino-2,2-dinitroethene (FOX-7) Booth, Ryan S.; Butler, Laurie J. The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4896165	journal	October 2014
Unexpected Primary Reactions for Thermolysis of 1,1-Diamino-2,2-dinitroethylene (FOX-7) Revealed by ab Initio Calculations Kiselev, Vitaly G.; Gritsan, Nina P. The Journal of Physical Chemistry A, Vol. 118, Issue 36 https://doi.org/10.1021/jp507102x	journal	August 2014
Kinetic-isotope effects in thermal explosions Rogers, R. N.; Janney, J. L.; Ebinger, M. H. Thermochimica Acta, Vol. 59, Issue 3 https://doi.org/10.1016/0040-6031(82)87151-7	journal	December 1982
Exothermic reactions in TATB initiated by an electron beam Stolovy, A.; Jones, E. C.; Aviles, J. B. The Journal of Chemical Physics, Vol. 78, Issue 1 https://doi.org/10.1063/1.444545	journal	January 1983
Ring Closure Mediated by Intramolecular Hydrogen Transfer in the Decomposition of a Push−Pull Nitroaromatic: TATB Wu, Christine J.; Fried, Laurence E. The Journal of Physical Chemistry A, Vol. 104, Issue 27 https://doi.org/10.1021/jp001019r	journal	July 2000
The C−NO2 bond dissociation energies of some nitroaromatic compounds: DFT study Shao, Juxiang; Cheng, Xinlu; Yang, Xiangdong Structural Chemistry, Vol. 17, Issue 5 https://doi.org/10.1007/s11224-006-9106-1	journal	September 2006
Effect of Molecular and Lattice Structure on Hydrogen Transfer in Molecular Crystals of Diamino-dinitroethylene and Triamino-trinitrobenzene Kimmel, Anna V.; Sushko, Peter V.; Shluger, Alexander L. The Journal of Physical Chemistry A, Vol. 112, Issue 19 https://doi.org/10.1021/jp800930d	journal	May 2008
Searching for Low-Sensitivity Cast-Melt High-Energy-Density Materials: Synthesis, Characterization, and Decomposition Kinetics of 3,4-Bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-2-oxide Tsyshevsky, Roman; Pagoria, Philip; Zhang, Maoxi The Journal of Physical Chemistry C, Vol. 119, Issue 7 https://doi.org/10.1021/jp5118008	journal	February 2015
Thermochemical properties and non-isothermal decomposition reaction kinetics of 3,4-dinitrofurazanfuroxan (DNTF) Feng-qi, Zhao; Pei, Chen; Rong-zu, Hu Journal of Hazardous Materials, Vol. 113, Issue 1-3 https://doi.org/10.1016/j.jhazmat.2004.07.009	journal	September 2004
Phenomenological model of shock initiation in heterogeneous explosives Lee, E. L.; Tarver, C. M. Physics of Fluids, Vol. 23, Issue 12 https://doi.org/10.1063/1.862940	journal	January 1980
Nonequilibrium Zeldovich-von Neumann-Doring theory and reactive flow modeling of detonation Tarver, C. M.; Forbes, J. W.; Urtiew, P. A. Russian Journal of Physical Chemistry B, Vol. 1, Issue 1 https://doi.org/10.1134/S1990793107010058	journal	February 2007
Interplay of Decomposition Mechanisms at Shear-Strain Interface Kuklja, Maija M.; Rashkeev, Sergey N. The Journal of Physical Chemistry C, Vol. 113, Issue 1 https://doi.org/10.1021/jp808367r	journal	December 2008
Defect states at organic–inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface Tsyshevsky, Roman V.; Rashkeev, Sergey N.; Kuklja, Maija M. Surface Science, Vol. 637-638 https://doi.org/10.1016/j.susc.2015.01.021	journal	July 2015
Photochemistry of the α-Al2O3-PETN Interface Tsyshevsky, Roman; Zverev, Anton; Mitrofanov, Anatoly Molecules, Vol. 21, Issue 3 https://doi.org/10.3390/molecules21030289	journal	February 2016
Laser Initiation of Energetic Materials: Selective Photoinitiation Regime in Pentaerythritol Tetranitrate Aluker, Edward D.; Krechetov, Alexander G.; Mitrofanov, Anatoliy Y. The Journal of Physical Chemistry C, Vol. 115, Issue 14 https://doi.org/10.1021/jp1089195	journal	March 2011
Understanding Limits of the Thermal Mechanism of Laser Initiation of Energetic Materials Aluker, Edward D.; Krechetov, Alexander G.; Mitrofanov, Anatoliy Y. The Journal of Physical Chemistry C, Vol. 116, Issue 46 https://doi.org/10.1021/jp308633y	journal	November 2012
Topography of Photochemical Initiation in Molecular Materials Aluker, Edward; Krechetov, Alexander; Mitrofanov, Anatoly Molecules, Vol. 18, Issue 11 https://doi.org/10.3390/molecules181114148	journal	November 2013
Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 4 https://doi.org/10.1016/j.jmps.2007.01.012	journal	April 2007
Theoretical studies of novel high energy density materials based on oxadiazoles Xia, Wenxin; Zhang, Renfa; Xu, Xiaosong Journal of Molecular Modeling, Vol. 27, Issue 7 https://doi.org/10.1007/s00894-021-04805-1	journal	June 2021
Structure and function of a novel antioxidant peptide from the skin of tropical frogs Barbosa, Eder Alves; Oliveira, Ana; Plácido, Alexandra Free Radical Biology and Medicine, Vol. 115 https://doi.org/10.1016/j.freeradbiomed.2017.11.001	journal	February 2018
Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme Novčić, Katarina A.; Dobrota, Ana S.; Petković, Milena arXiv https://doi.org/10.48550/arxiv.2006.12912	preprint	January 2020

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Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials Barnes, Brian C.; Brennan, John K.; Byrd, Edward F. C. Computational Approaches for Chemistry Under Extreme Conditions https://doi.org/10.1007/978-3-030-05600-1_10	book	February 2019
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