Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions

Tsyshevsky, Roman; Pagoria, Philip; Smirnov, Aleksandr S.; Kuklja, Maija M.

doi:10.1021/acs.jpcc.7b07585

Title: Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions

Journal Article · 01 October 2017 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.7b07585 · OSTI ID:1483297

Tsyshevsky, Roman ^[1]; Pagoria, Philip ^[2]; Smirnov, Aleksandr S. ^[3];

^[1]

Univ. of Maryland, College Park, MD (United States). Materials Science and Engineering Dept.
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Energetic Materials Center
Bakhirev Scientific Research Inst. of Mechanical Engineering, Dzerzhinsk, Nizhny Novgorod (Russia)

In this work, we have proposed a holistic approach to design novel energetic materials by bridging synthesis, experimental characterization, computational modeling, and validation. Multiscale computational modeling that combines first-principles calculations, analytical theory, and empirical statistical analysis served to further advance the proposed methodology. The established materials design guiding principles led to development of a set of new energetic molecules, PHE-1, PHE-2, and PHE-3, that represent improved variations of the heterocyclic energetics and are predicted to be superior to the existing conventional energetic materials. Molecular mechanisms of the enhanced performance and sensitivity of the proposed energetic materials as a function of their chemical composition and structure are discussed.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344; AC02-05CH11231

OSTI ID:: 1483297

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 43 Vol. 121; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (32)

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
Design and Synthesis of Energetic Materials Fried, Laurence E.; Manaa, M. Riad; Pagoria, Philip F. Annual Review of Materials Research, Vol. 31, Issue 1 https://doi.org/10.1146/annurev.matsci.31.1.291	journal	August 2001
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
Recent approaches to the synthesis of high explosive and energetic materials: A review Spear, Robert J.; Wilson, William S. Journal of Energetic Materials, Vol. 2, Issue 1-2 https://doi.org/10.1080/07370658408012329	journal	March 1984
Synthesis and Promising Properties of a New Family of High-Density Energetic Salts of 5-Nitro-3-trinitromethyl-1 H -1,2,4-triazole and 5,5′-Bis(trinitromethyl)-3,3′-azo-1 H -1,2,4-triazole Thottempudi, Venugopal; Shreeve, Jean’ne M. Journal of the American Chemical Society, Vol. 133, Issue 49 https://doi.org/10.1021/ja208990z	journal	December 2011
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
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
Comprehensive assessment of physicochemical properties of new energetic materials Smirnov, A. S.; Smirnov, S. P.; Pivina, T. S. Russian Chemical Bulletin, Vol. 65, Issue 10 https://doi.org/10.1007/s11172-016-1584-8	journal	October 2016
Computational Design of Novel Energetic Materials: Dinitro-bis-triazolo-tetrazine Tsyshevsky, Roman V.; Pagoria, Philip; Kuklja, Maija M. The Journal of Physical Chemistry C, Vol. 119, Issue 16 https://doi.org/10.1021/acs.jpcc.5b01086	journal	April 2015
Gaussian-3 theory using density functional geometries and zero-point energies Baboul, Anwar G.; Curtiss, Larry A.; Redfern, Paul C. The Journal of Chemical Physics, Vol. 110, Issue 16 https://doi.org/10.1063/1.478676	journal	April 1999
The Sila-Explosives Si(CH ₂ N ₃ ) ₄ and Si(CH ₂ ONO ₂ ) ₄ : Silicon Analogues of the Common Explosives Pentaerythrityl Tetraazide, C(CH ₂ N ₃ ) ₄ , and Pentaerythritol Tetranitrate, C(CH ₂ ONO ₂ ) ₄ Klapötke, Thomas M.; Krumm, Burkhard; Ilg, Rainer Journal of the American Chemical Society, Vol. 129, Issue 21 https://doi.org/10.1021/ja071299p	journal	May 2007
Recent Advances in the Synthesis of High Explosive Materials Sabatini, Jesse; Oyler, Karl Crystals, Vol. 6, Issue 1 https://doi.org/10.3390/cryst6010005	journal	December 2015
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
Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling Tsyshevsky, Roman; Kuklja, Maija Molecules, Vol. 18, Issue 7 https://doi.org/10.3390/molecules18078500	journal	July 2013
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
A Comparison of Model Chemistries Ochterski, Joseph W.; Petersson, George A.; Wiberg, Kenneth B. Journal of the American Chemical Society, Vol. 117, Issue 45 https://doi.org/10.1021/ja00150a030	journal	November 1995
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
High Energy Materials Agrawal, Jai Prakash https://doi.org/10.1002/9783527628803	book	February 2010
Additivity rules for the estimation of thermochemical properties Benson, Sidney W.; Cruickshank, F. R.; Golden, D. M. Chemical Reviews, Vol. 69, Issue 3 https://doi.org/10.1021/cr60259a002	journal	June 1969
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
5,5′‐Bis(2,4,6‐trinitrophenyl)‐2,2′‐bi(1,3,4‐oxadiazole) (TKX‐55): Thermally Stable Explosive with Outstanding Properties Klapötke, Thomas M.; Witkowski, Tomasz G. ChemPlusChem, Vol. 81, Issue 4 https://doi.org/10.1002/cplu.201600078	journal	March 2016
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
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 Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
LASL Explosive Property Data Gibbs, Terry R.; Popolato, Alphonse https://doi.org/10.1525/9780520313743	book	December 1980
A review of energetic materials synthesis Pagoria, Philip F.; Lee, Gregory S.; Mitchell, Alexander R. Thermochimica Acta, Vol. 384, Issue 1-2 https://doi.org/10.1016/S0040-6031(01)00805-X	journal	February 2002
Thermochemistry of N-nitro- and N -nitrosoamines of the alicyclic series Pepekin, V. I.; Matyushin, Yu. N.; Lebedev, Yu. A. Bulletin of the Academy of Sciences of the USSR Division of Chemical Science, Vol. 23, Issue 8 https://doi.org/10.1007/BF00923193	journal	August 1974
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 Molecules, Vol. 21, Issue 2 https://doi.org/10.3390/molecules21020236	journal	February 2016
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
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 106, Issue 3 https://doi.org/10.1063/1.473182	journal	January 1997
Thermochemische untersuchungen an nitraminen Krien, G.; Licht, H. H.; Zierath, J. Thermochimica Acta, Vol. 6, Issue 5 https://doi.org/10.1016/0040-6031(73)85078-6	journal	July 1973
Comprehensive End-to-End Design of Novel High Energy Density Materials: I. Synthesis and Characterization of Oxadiazole Based Heterocycles Tsyshevsky, Roman; Pagoria, Philip; Zhang, Maoxi The Journal of Physical Chemistry C, Vol. 121, Issue 43 https://doi.org/10.1021/acs.jpcc.7b07584	journal	October 2017

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Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials Li, Chongyang; Li, Hui; Zong, He-Hou iScience, Vol. 23, Issue 3 https://doi.org/10.1016/j.isci.2020.100944	journal	March 2020
N -(2-Fluoro-2,2-dinitroethyl)azoles: a novel assembly of diverse explosophoric building blocks for energetic compound design Palysaeva, Nadezhda V.; Gladyshkin, Aleksei G.; Vatsadze, Irina A. Organic Chemistry Frontiers, Vol. 6, Issue 2 https://doi.org/10.1039/c8qo01173g	journal	January 2019
Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach Wang, Yi; Liu, Yuji; Song, Siwei Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04897-z	journal	June 2018
Azasydnone – novel “green” building block for designing high energetic compounds Dalinger, Igor L.; Serushkina, Olga V.; Muravyev, Nikita V. Journal of Materials Chemistry A, Vol. 6, Issue 38 https://doi.org/10.1039/c8ta06895j	journal	January 2018
Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach Wang, Yi; Liu, Yuji; Song, Siwei Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04897-z	journal	June 2018

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