Decomposition of TATB at High Temperature Using <i>Ab Initio</i> Molecular Dynamics

YU Yi; ZHANG Lei; JIANG Shengli; CHEN Jun

doi:10.11858/gywlxb.20170621

Volume 32 Issue 1

Dec 2017

Turn off MathJax

Article Contents

Abstract

References

Chinese Journal of High Pressure Physics > 2018 > 32(1): 010106.

YU Yi, ZHANG Lei, JIANG Shengli, CHEN Jun. Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621

Citation:

YU Yi, ZHANG Lei, JIANG Shengli, CHEN Jun. Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010106. doi: 10.11858/gywlxb.20170621

Citation:

PDF( 2951 KB)

Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics

doi: 10.11858/gywlxb.20170621

YU Yi^1
,,
ZHANG Lei^{1, 2},
JIANG Shengli¹,
CHEN Jun^{1, 2,*
,
,}

1.
CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China
2.
Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received Date: 21 Jul 2017
Rev Recd Date: 28 Aug 2017

Abstract

Abstract

As a well-known insensitive explosive, TATB has been a hot issue in the field of energetic materials due to its sensitivity and reaction characteristics.In this work, using the ab initio molecular dynamics method, we simulate the decomposition process of TATB at different temperatures and under different pressures, and with or without a binder, and analyze the effect of these factors on TATB's decomposition mechanism and reaction rate.The results show that the reaction mechanism keeps unchanged at different temperatures, while the reaction rate is greatly influenced by temperature.Pressure has different influences at earlier and latter reaction stage.We found that, for a system containing fluoropolymer binders, the fluorine polymers participate in the TATB decomposition and change the components of the final products.
- Keywords:TATB,
- thermal decomposition,
- ab initio molecular dynamics,
- binder

FullText(HTML)

References(21)

References

[1]	STEPHEN A D, SRINIVASAN P, KUMARADHAS P.Bond charge depletion, bond strength and the impact sensitivity of high energetic 1, 3, 5-triamino 2, 4, 6-trinitrobenzene (TATB) molecule:a theoretical charge density analysis[J]. Computational and Theoretical Chemistry, 2011, 967(2):250-256. https://www.researchgate.net/publication/235978085_Bond_charge_depletion_bond_strength_and_the_impact_sensitivity_of_high_energetic_135-triamino_246-trinitrobenzene_TATB_molecule_A_theoretical_charge_density_analysis
[2]	GEE R H, ROSZAK S, BALASUBRAMANIAN K, et al.Ab initio based force field and molecular dynamics simulations of crystalline TATB[J]. The Journal of Chemical Physics, 2004, 120(15):7059-7066. doi: 10.1063/1.1676120
[3]	KUNZ A B.Ab initio investigation of the structure and electronic properties of the energetic solids TATB and RDX[J]. Physical Review B, 1996, 53(15):9733-9738. doi: 10.1103/PhysRevB.53.9733
[4]	ZHANG C Y, WANG X C, HUANG H.π-stacked interactions in explosive crystals:buffers against external mechanical stimuli[J]. Journal of the American Chemical Society, 2008, 130(26):8359-8365. doi: 10.1021/ja800712e
[5]	FEDOROV I A, ZHURAVLEV Y N.Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations[J]. Chemical Physics, 2014, 436:1-7. https://www.researchgate.net/profile/Igor_Fedorov/publication/261290515_Hydrostatic_pressure_effects_on_structural_and_electronic_properties_of_TATB_from_first_principles_calculations/links/572dbe1a08aee022975a57ff.pdf
[6]	KUKLJA M M, RASHKEEV S N.Molecular mechanisms of shear strain sensitivity of the energetic crystals DADNE and TATB[J]. Journal of Energetic Materials, 2010, 28(Suppl 1):66-77. doi: 10.1080/07370651003639397?scroll=top&needAccess=true
[7]	KUKLJA M M, RASHKEEV S N.Self-accelerated mechanochemistry in nitroarenes[J]. The Journal of Physical Chemistry Letters, 2009, 1(1):363-367. doi: 10.1021/jz9001967@proofing
[8]	LIU H, ZHAO J J, DU J G, et al.High-pressure behavior of TATB crystal by density functional theory[J]. Physics Letters A, 2007, 367(4):383-388. https://www.researchgate.net/publication/229320051_High-pressure_behavior_of_TATB_crystal_by_density_functional_theory
[9]	肖继军, 谷成刚, 方国勇, 等.TATB基PBX结合能和力学性能的理论研究[J].化学学报, 2005, 63(6):439-444. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=hxxb200506001 XIAO J J, GU C G, FANG G Y, et al.Theoretical study on binding energies and mechanical properties of TATB-based PBX[J]. Acta Chimica Sinica, 2005, 63(6):439-444. http://www.wanfangdata.com.cn/details/detail.do?_type=perio&id=hxxb200506001
[10]	ÖSTMARK H.Shock induced sub-detonation chemical reactions in 1, 3, 5-triamino-2, 4, 6-trinitrobenzene[J]. AIP Conference Proceedings, 1996, 370(1):871-874. http://www.osti.gov/scitech/biblio/561783-shock-induced-sub-detonation-chemical-reactions-triamino-trinitrobenzene
[11]	ZHANG L Z, ZYBIN S V, VAN DUIN A C T, et al.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]. The Journal of Physical Chemistry A, 2009, 113(40):10619-10640. doi: 10.1021/jp901353a
[12]	BURTSEV V V, KOMRACHKOV V A, KOVTUN A D, et al.Investigation of shock detonation of TATB using proton radiography[J]. Combustion, Explosion, and Shock Waves, 2012, 48(3):343-349. doi: 10.1134/S0010508212030124
[13]	马欣, 陈朗, 鲁峰, 等.烤燃条件下HMX/TATB基混合炸药多步热分解反应计算[J].爆炸与冲击, 2014, 34(1):67-74. doi: 10.11883/1001-1455(2014)01-0067-08 MA X, CHEN L, LU F, et al.Calculation on multi-step thermal decomposition of HMX-and TATB-based composite explosive under cook-off conditions[J]. Explosion and Shock Waves, 2014, 34(1):67-74. doi: 10.11883/1001-1455(2014)01-0067-08
[14]	ZHANG C Y, MA Y, JIANG D J.Charge transfer in TATB and HMX under extreme conditions[J]. Journal of Molecular Modeling, 2012, 18(11):4831-4841. doi: 10.1007/s00894-012-1484-2
[15]	高大元, 徐容, 董海山, 等. TATB及杂质的热分解动力学[C]//中国工程物理研究院科技年报. 绵阳, 2002.
[16]	TSYSHEVSKY R V, SHARIA O, KUKLJA M M, et al.Molecular theory of detonation initiation:insight from first principles modeling of the decomposition mechanisms of organic nitro energetic materials[J]. Molecules, 2016, 21(2):236. doi: 10.3390/molecules21020236
[17]	MANAA M R, REED E J, FRIED L E. Atomistic simulations of chemical reactivity of TATB under thermal and shock conditions: LLNL-CONF-425162[R]. Livermore, CA: Lawrence Livermore National Laboratory, 2010.
[18]	WEN Y S, ZHANG C Y, XUE X G, et al.Cluster evolution during the early stages of heating explosives and its relationship to sensitivity:a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations[J]. Physical Chemistry Chemical Physics, 2015, 17(18):12013-12022. doi: 10.1039/C5CP00006H
[19]	ZHANG L, JIANG S L, YU Y, et al.Phase transition in octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX) under static compression:an application of the first-principles method specialized for CHNO solid explosives[J]. The Journal of Physical Chemistry B, 2016, 120(44):11510-11522. doi: 10.1021/acs.jpcb.6b08092
[20]	WU Q, CHEN H, XIONG G L, et al.Decomposition of a 1, 3, 5-triamino-2, 4, 6-trinitrobenzene crystal at decomposition temperature coupled with different pressures:an ab initio molecular dynamics study[J]. The Journal of Physical Chemistry C, 2015, 119(29):16500-16506. doi: 10.1021/acs.jpcc.5b05041
[21]	WU C J, FRIED L E.Ring closure mediated by intramolecular hydrogen transfer in the decomposition of a push-pull nitroaromatic:TATB[J]. The Journal of Physical Chemistry A, 2000, 104(27):6447-6452. doi: 10.1021/jp001019r

Relative Articles

[1]	GAO Linyu, DU Shiyu, CHANG Hui, ZHANG Tuanwei, WANG Zhihua. Strain-rate and temperature dependent compressive deformation behavior of CrCoNiSi0.3 medium-entropy alloy[J]. Chinese Journal of High Pressure Physics. doi: 10.11858/gywlxb.20251047
[2]	SUN Yan-Yun, LIU Fu-Sheng, ZHANG Ming-Jian, XU Li-Hua. Three-Body Interactions and Shock Compression Properties of Condensed Nitrogen[J]. Chinese Journal of High Pressure Physics, 2009, 23(2): 137-142 . doi: 10.11858/gywlxb.2009.02.010
[3]	SUN Yu-Chao. Research on Thermodynamic Mechanism of Diamond Surface Metallization[J]. Chinese Journal of High Pressure Physics, 1992, 6(1): 37-47 . doi: 10.11858/gywlxb.1992.01.006
[4]	ZHOU Kai-Yong, YU Xin-Lu. A Material Test Technique for Super-High Pressure Gasket Material[J]. Chinese Journal of High Pressure Physics, 1990, 4(1): 7-16 . doi: 10.11858/gywlxb.1990.01.002
[5]	ZHAO Yong-Nian, ZOU Guang-Tian. High-Pressure Raman Spectra and Structure Phase Transition for Molecule Crystals[J]. Chinese Journal of High Pressure Physics, 1989, 3(4): 269-278 . doi: 10.11858/gywlxb.1989.04.002
[6]	XUE Fu-Zeng, LI Zhao-Ning, PAN Shou-Fu. Fe26 Equation of State Calculations for Hot Dense Matter at Arbitrary Density and Temperature[J]. Chinese Journal of High Pressure Physics, 1989, 3(1): 58-66 . doi: 10.11858/gywlxb.1989.01.008
[7]	HU Xiao-Mian. Crystal structure Stability Study by Molecular Dynamics Method with Variable Cell[J]. Chinese Journal of High Pressure Physics, 1989, 3(2): 132-142 . doi: 10.11858/gywlxb.1989.02.005
[8]	YU Wan-Rui. Molecular Dynamics Studies of Material Behavior at High Strain Rates[J]. Chinese Journal of High Pressure Physics, 1989, 3(2): 143-147 . doi: 10.11858/gywlxb.1989.02.006
[9]	ZHANG Chun-Bin. Molecular Dynamics Study on Equation of State[J]. Chinese Journal of High Pressure Physics, 1989, 3(1): 51-57 . doi: 10.11858/gywlxb.1989.01.007
[10]	YU Wan-Rui, LIU Ge-San. Molecular Dynamic Investigation of Shock Waves in the Solid[J]. Chinese Journal of High Pressure Physics, 1988, 2(1): 73-78 . doi: 10.11858/gywlxb.1988.01.010
[11]	YU Wan-Rui, ZHANG Ruo-Qi, LIU Ge-San. Monte-Carlo Investigation of Interaction of Relativistic Electron-Beam with Solid and Calculation of Its Mechanical Effects[J]. Chinese Journal of High Pressure Physics, 1987, 1(1): 58-70 . doi: 10.11858/gywlxb.1987.01.008
[12]	CUI Shuo-Jing, XU Da-Peng, SU Wen-Hui, WANG Fu-Song, WANG Sheng-Long. An Investigation on Electric Properties of the Polyaniline Complexes under High Pressure[J]. Chinese Journal of High Pressure Physics, 1987, 1(1): 71-75 . doi: 10.11858/gywlxb.1987.01.009
[13]	CHEN Dong-Quan, XIE Guo-Qiang. Molecular Dynamics Simulation of Polymorphous Transitions[J]. Chinese Journal of High Pressure Physics, 1987, 1(1): 50-57 . doi: 10.11858/gywlxb.1987.01.007

Supplements(0)

Cited By

Proportional views

Proportional views

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Figures(6) / Tables(2)

Get Citation

PDF

XML

Article Metrics

Article views(8942) PDF downloads(310)

Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics

doi: 10.11858/gywlxb.20170621

Abstract

References

Relative Articles

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Decomposition of TATB at High Temperature Using Ab Initio Molecular Dynamics

doi: 10.11858/gywlxb.20170621

Abstract

References

Relative Articles

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Export File

Citation

Format

Content