Theoretical research of time-dependent density functional on initiated photo-dissociation of some typical energetic materials at excited state

Zhao Jia-Lin; Cheng Kai; Yu Xue-Ke; Zhao Ji-Jun; Su Yan

doi:10.7498/aps.70.20210670

Abstract

Nitro explosive is a main type of energetic material which can release a large amount of energy when detonated under extreme conditions. Further study of the excited state dynamics of photo-induced nitro explosive can provide an effective method to understand the complex process of ultrafast detonation physics. In this paper, the initial step of photodissociation at the first excited electron state of some typical nitro explosives including nitromethane (NM), cyclotrimethylenetrinitramine (RDX) and triaminotrinitrobenzene (TATB) is studied using the time-dependent density functional theory and the molecular dynamic method. The transient structures of energetic molecules and time evolutions of excited energy levels are observed. It is found that the structural relaxation of energetic molecules occurs immediately after the electronic excitation, and the entire photoexcitation process comes into being within a range of 200 fs. At the same time, the positions of molecular energy levels change to various degrees with the oscillations of different frequencies, such as the overlap between HOMO and LUMO, which is related to the obvious change of molecular configuration, indicating that the energy of excited carriers transfers to atoms in the form of heat through electron-phonon coupling, and the energy is redistributed through vibration relaxation in the initial stage of photodissociation which causes the chemical bonds of C—H, N—N and N—N to rupture, and the hydrogen atoms dissociated from methyl, methylene or amino groups, and the nearest nitro group to form some new intermediate states. In this process, the energy levels near the excited electron and hole energy also change significantly with time, suggesting that the coupling between electron and electron also plays a role in the dissociation process. Comparing with NM and RDX, the evolution of the excited energy level of TATB has obvious lower-frequency (phonon frequency) oscillations, showing that the coupling between electronic state and phonon of TATB is weak and thus makes it more difficult to dissociate. Our study can deepen the understanding of the structural relaxation of excited states and the time evolution of excitation energy levels in energetic materials, and provide a new understanding of the photoinduced reaction and the initial steps of laser ignition in energetic materials.

Keywords:

Authors and contacts

1.
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China
2.
School of Electronic Engineering, Xi’an University of Posts and Telecommunications, Xi’an 710121, China

Corresponding author: Cheng Kai, chengkai_xiyou@163.com ; Su Yan, su.yan@dlut.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12004303), the Challenge Project of Basic National Defense Research, China (Grant No. TZ2016001), and the Fundamental Research Funds for the Central Universities, China (Grant No. DUT20ZD207)

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References

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[20]	Gares K L, Bykov S V, Brinzer T, Asher S A 2015 Appl. Spectrosc. 69 545 Google Scholar
[21]	Tang T B, Chaudhri M M, Rees C S, Mullock S J 1987 J. Mater. Sci. 22 1037 Google Scholar
[22]	Williams D L, Timmons J C, Woodyard J D, Rainwater K A, Lightfoot J M, Richardson B R, Burgess C E, Heh J L 2003 J. Phys. Chem. A 107 9491 Google Scholar
[23]	Firsich D W 1984 J. Hazard. Mater. 9 133 Google Scholar
[24]	Britt A D, Moniz W B, Chingas G C, Moore D W, Heller C A, Ko C L 1981 Propell. Explos. 6 94 Google Scholar
[25]	Glascoe E A, Zaug J M, Armstrong M R, Crowhurst J C, Grant C D, Fried L E 2009 J. Phys. Chem. A 113 5881 Google Scholar
[26]	Runge E, Gross E K U 1984 Phys. Rev. Lett. 52 997 Google Scholar
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[35]	Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejon P, Sanchez-Portal D 2002 J. Phys-Condens. Mat. 14 2745 Google Scholar
[36]	Sugino O, Miyamoto Y 1999 Phys. Rev. B 59 2579 Google Scholar
[37]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[38]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[39]	Troullier N, Martins J L 1991 Phys. Rev. B 43 8861 Google Scholar
[40]	Gorse D, Cavagnat D, Pesquer M, Lapouge C 1993 J. Phys. Chem. 97 4262 Google Scholar
[41]	Choi C S, Mapes J E, Prince E 1972 Acta Crystallogr. B 28 1357 Google Scholar
[42]	Cady H H, Larson A C 1965 Acta Crystallogr. 18 485 Google Scholar
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[45]	Su Y, Fan J, Zheng Z, Zhao J, Song H 2018 Chin. Phys. B 27 056401 Google Scholar
[46]	Flicker W M, Mosher O A, Kuppermann A 1979 Chem. Phys. Lett. 60 518 Google Scholar
[47]	Whitley V H 2006 AIP Conf. Proc. 845 1357 Google Scholar
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[49]	Zhang W, Shen R, Ye Y, Wu L, Hu Y, Zhu P 2014 Spectrosc. Lett. 47 611 Google Scholar
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Cited By

图 1 基态含能分子结构示意图　(a) 硝基甲烷(NM); (b) 环三亚甲基三硝胺(RDX); (c) 三氨基三硝基苯(TATB); 其中蓝色为N原子, 红色为O原子, 棕色为C原子, 白色为H原子

Figure 1. Structure diagrams of (a) nitromethane (NM); (b) cyclotrimethylenetrinitramine (RDX); (c) triaminotrinitrobenzene (TATB) at ground state. Blue ball is N atom, red ball is O atom, brown ball is C atom, and white ball is H atom.

DownLoad: Full-Size Img PowerPoint

图 2 三种含能分子的基态轨道能级排布及最高占据态轨道(HOMO)与最低非占据态轨道(LUMO)的电荷密度分布图　(a) 硝基甲烷(NM); (b) 环三亚甲基三硝胺(RDX); (c) 三氨基三硝基苯(TATB)

Figure 2. The ground state molecular orbital (MO) energy levels and charge density of the highest occupied state orbitals and the lowest unoccupied state orbitals of (a) nitromethane (NM), (b) cyclotrimethylenetrinitramine (RDX), (c) triaminotrinitrobenzene (TATB).

DownLoad: Full-Size Img PowerPoint

图 3 (a) 硝基甲烷(NM); (b) 环三亚甲基三硝胺(RDX); (c) 三氨基三硝基苯(TATB)在300 K时光致激发后分子结构随时间演化示意图

Figure 3. Time evolution of molecular structure at 300 K for (a) nitromethane (NM); (b) cyclotrimethylenetrinitramine (RDX); (c) triaminotrinitrobenzene (TATB).

DownLoad: Full-Size Img PowerPoint

图 4 分子部分键长随时间的演化　(a) 硝基甲烷(NM); (b) 环三亚甲基三硝胺(RDX); (c) 三氨基三硝基苯(TATB)

Figure 4. Time evolution of bond lengths: (a) Nitromethane (NM); (b) cyclotrimethylenetrinitramine (RDX); (c) triaminotrinitrobenzene (TATB).

DownLoad: Full-Size Img PowerPoint

图 5 分子轨道能级随时间的演化图　(a) 硝基甲烷(NM)分子HOMO, LUMO能级演化; (b), (c) 环三亚甲基三硝胺(RDX)分子HOMO, LUMO及其附近能级演化; (d) 三氨基三硝基苯(TATB)分子HOMO, LUMO能级演化. 绿色实线为最高占据态轨道, 对应激发空穴所在能级, 红色实线为最低非占据态轨道, 对应激发电子所在能级, 灰色实线为附近的其他能级

Figure 5. Time evolution of excited energy level: (a) HOMO and LUMO of Nitromethane (NM); (b), (c) HOMO, LUMO and nearby orbitals of cyclotrimethylenetrinitramine (RDX); (d) HOMO and LUMO of Triaminotrinitrobenzene (TATB). Green solid line denotes the highest occupied molecular orbit corresponding to the excited hole, red solid line denotes the lowest unoccupied molecular orbit corresponding to the excited electron, gray solid lines denote other molecular orbit.

DownLoad: Full-Size Img PowerPoint

表 1 三种含能分子基态的键长信息

Table 1. Bond lengths of energetic molecules at ground state

NM		C—N	C—H₁	C—H₂	C—H₃	N—O₁	N—O₂
Length/Å	This work	1.547	1.096	1.099	1.099	1.148	1.157
Length/Å	Exp.^[40]	1.481	1.093	1.092	1.092	1.223	1.224
RDX		C—N	N₁—N₂	N₃—N₄	N₅—N₆	C₁—H₁	C₁—H₂
Length/Å	This work	1.443	1.443	1.471	1.472	1.182	1.183
Length/Å	Exp.^[41]	1.464	1.351	1.352	1.398	1.085	1.087
TATB		C—C	C—N_nitro	C—N_amino	N—O	N—H	O···H
Length/Å	This work	1.425	1.436	1.318	1.216	1.021	1.646
Length/Å	Exp.^[42]	1.441	1.442	1.316	1.243	0.925	1.780

DownLoad: CSV

表 2 300 K与0 K下RDX和TATB的键角对比

Table 2. Bond angles of RDX and TATB under 300 K and compared with 0 K

RDX	Angle/(°)			TATB	Angle/(°)
RDX	0 K	300 K	Change	TATB	0 K	300 K	Change
α₁	113.7	112.1	–1.6	θ	118.6	119.2	+0.6
α₂	114.8	109.8	–5.0	γ₁	179.9	173.3	–6.6
δ	140.6	135.1	–5.5	γ₂	179.1	174.4	–4.7

DownLoad: CSV

[1]	Field J E 1992 Acc. Chem. Res. 25 489 Google Scholar
[2]	Zhang S Q, Wang Y Q, Zheng X M 2006 Acta Phys-Chim Sin. 22 1489 Google Scholar
[3]	Bhattacharya A, Guo Y, Bernstein E R 2010 Acc. Chem. Res. 43 1476 Google Scholar
[4]	Fang X, McLuckie W G 2015 J. Hazard. Mater. 285 375 Google Scholar
[5]	Gruzdkov Y A, Gupta Y M 1998 J. Phys. Chem. A 102 8325 Google Scholar
[6]	Aduev B P, Nurmukhametov D R, Belokurov G M, Nelyubina N V, Kalenskii A V, Aluker N L 2017 Russ. J. Phys. Chem. B 11 460 Google Scholar
[7]	Jordan M J T, Kable S H 2012 Science 335 1054 Google Scholar
[8]	Spighi G, Gaveau MA, Mestdagh JM, Poisson L, Soep B 2014 Physi. Chem. Chem. Phys. 16 9610 Google Scholar
[9]	Parada G A, Markle T F, Glover S D, Hammarstrom L, Ott S, Zietz B 2015 Chem. Eur. J 21 6362 Google Scholar
[10]	Zhang W, Sang J, Cheng J, Ge S, Yuan S, Lo G V, Dou Y 2018 Molecules 23 1593 Google Scholar
[11]	Rehwoldt M C, Wang H, Kline D J, Wu T, Eckman N, Wang P, Agrawal N R, Zachariah M R 2020 Combust. Flame 211 260 Google Scholar
[12]	Cabalo J, Sausa R 2005 Appl. Optics 44 1084 Google Scholar
[13]	Mattos E C, Diniz M F, Nakamura N M, Dutra R d C L 2009 J. Aerosp. Technol. Manag. 1 167 Google Scholar
[14]	Rom N, Zybin S V, van Duin A C T, Goddard W A, III, Zeiri Y, Katz G, Kosloff R 2011 J. Phys. Chem. A 115 10181 Google Scholar
[15]	Blais N C, Engelke R, Sheffield S A 1997 J. Phys. Chem. A 101 8285 Google Scholar
[16]	Citroni M, Bini R, Pagliai M, Cardini G, Schettino V 2010 J. Phys. Chem. B 114 9420 Google Scholar
[17]	Kuklja M M, Aduev B P, Aluker E D, Krasheninin V I, Krechetov A G, Mitrofanov A Y 2001 J. Appl. Phys. 89 4156 Google Scholar
[18]	Guo Y Q, Greenfield M, Bhattacharya A, Bernstein E R 2007 J. Chem. Phys. 127 154301 Google Scholar
[19]	Owens F J, Sharma J 1980 J. Appl. Phys. 51 1494 Google Scholar
[20]	Gares K L, Bykov S V, Brinzer T, Asher S A 2015 Appl. Spectrosc. 69 545 Google Scholar
[21]	Tang T B, Chaudhri M M, Rees C S, Mullock S J 1987 J. Mater. Sci. 22 1037 Google Scholar
[22]	Williams D L, Timmons J C, Woodyard J D, Rainwater K A, Lightfoot J M, Richardson B R, Burgess C E, Heh J L 2003 J. Phys. Chem. A 107 9491 Google Scholar
[23]	Firsich D W 1984 J. Hazard. Mater. 9 133 Google Scholar
[24]	Britt A D, Moniz W B, Chingas G C, Moore D W, Heller C A, Ko C L 1981 Propell. Explos. 6 94 Google Scholar
[25]	Glascoe E A, Zaug J M, Armstrong M R, Crowhurst J C, Grant C D, Fried L E 2009 J. Phys. Chem. A 113 5881 Google Scholar
[26]	Runge E, Gross E K U 1984 Phys. Rev. Lett. 52 997 Google Scholar
[27]	Theilhaber J 1992 Phys. Rev. B 46 12990 Google Scholar
[28]	Castro A, Appel H, Oliveira M, Rozzi C A, Andrade X, Lorenzen F, Marques M A L, Gross E K U, Rubio A 2006 Phys. Status Solidi. B 243 2465 Google Scholar
[29]	Friend R H, Gymer R W, Holmes A B, Burroughes J H, Marks R N, Taliani C, Bradley D D C, Dos Santos D A, Bredas J L, Logdlund M, Salaneck W R 1999 Nature 397 121 Google Scholar
[30]	Polyak I, Hutton L, Crespo-Otero R, Barbatt M, Knowles P J 2019 J. Chem. theory Comput. 15 3929 Google Scholar
[31]	Kolesov G, Granas O, Hoyt R, Vinichenko D, Kaxiras E 2016 J. Chem. theory Comput. 12 466 Google Scholar
[32]	Nelson T, Fernandez-Alberti S, Chernyak V, Roitberg A E, Tretiak S 2011 J. Phys. Chem. B 115 5402 Google Scholar
[33]	Ghosh J, Gajapathy H, Konar A, Narasimhaiah G M, Bhattacharya A 2017 J. Chem. Phys. 147 204302 Google Scholar
[34]	Myers T W, Bjorgaard J A, Brown K E, Chavez D E, Hanson S K, Scharff R J, Tretiak S, Veauthier J M 2016 J. Am. Chem. Soc. 138 4685 Google Scholar
[35]	Soler J M, Artacho E, Gale J D, Garcia A, Junquera J, Ordejon P, Sanchez-Portal D 2002 J. Phys-Condens. Mat. 14 2745 Google Scholar
[36]	Sugino O, Miyamoto Y 1999 Phys. Rev. B 59 2579 Google Scholar
[37]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[38]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[39]	Troullier N, Martins J L 1991 Phys. Rev. B 43 8861 Google Scholar
[40]	Gorse D, Cavagnat D, Pesquer M, Lapouge C 1993 J. Phys. Chem. 97 4262 Google Scholar
[41]	Choi C S, Mapes J E, Prince E 1972 Acta Crystallogr. B 28 1357 Google Scholar
[42]	Cady H H, Larson A C 1965 Acta Crystallogr. 18 485 Google Scholar
[43]	Zhong M, Liu Q-J, Qin H, Jiao Z, Zhao F, Shang H-L, Liu F-S, Liu Z-T 2017 Eur. Phys. J. B 90 115 Google Scholar
[44]	Fan J, Su Y, Zheng Z, Zhang Q, Zhao J 2019 J. Raman Spectrosc. 50 889 Google Scholar
[45]	Su Y, Fan J, Zheng Z, Zhao J, Song H 2018 Chin. Phys. B 27 056401 Google Scholar
[46]	Flicker W M, Mosher O A, Kuppermann A 1979 Chem. Phys. Lett. 60 518 Google Scholar
[47]	Whitley V H 2006 AIP Conf. Proc. 845 1357 Google Scholar
[48]	Kakar S, Nelson A J, Treusch R, Heske C, van Buuren T, Jimenez I, Pagoria P, Terminello L J 2000 Phys. Rev. B 62 15666 Google Scholar
[49]	Zhang W, Shen R, Ye Y, Wu L, Hu Y, Zhu P 2014 Spectrosc. Lett. 47 611 Google Scholar
[50]	Nelson T, Bjorgaard J, Greenfield M, Bolme C, Brown K, McGrane S, Scharff R J, Tretiak S 2016 J. Phys. Chem. A 120 519 Google Scholar

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