Citation: JIN Zhao, LIU Jian, WANG Li-Li, CAO Feng-Lei, SUN Huai. Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX[J]. Acta Physico-Chimica Sinica, ;2014, 30(4): 654-661. doi: 10.3866/PKU.WHXB201402113 shu

Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX

JIN Zhao ¹ ,
LIU Jian ² ,
WANG Li-Li ² ,
CAO Feng-Lei ¹ ,
SUN Huai ^1,

1.
1 College of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China;
2 Institute of Computer Application, China Academy of Engineering Physics, Mianyang 621900, Sichuan Province, P. R. China

Received Date: 25 December 2013
Available Online: 11 February 2014
Fund Project:

An all-atom force field was developed and validated for three energetic materials 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), and octahydro-1,3,5,7-tetranitro-1,3, 5,7-tetrazocine (HMX). The functional form of the force field is widely used. The valence parameters were derived by fitting the quantum mechanics data. The atomic charge and van der Waals (VDW) parameters were optimized by fitting experimental data such as densities and sublimation enthalpies of the molecular crystals. The force field was validated by calculating the molecular conformers in the gas phase and the physical properties of the molecular crystals. It is demonstrated that the force field performs well in predicting molecular structures, vibrational frequencies, lattice parameters, crystalline densities, and sublimation enthalpies. Further validation showed that the force field predicts the equation of states and the bulk modulus well.
- Energetic material,
- Force field,
- Molecular dynamics,
- TATB,
- RDX,
- HMX
1. [1]
  
  (1) Gee, R. H.; Maiti, A.; Bastea, S.; Fried, L. E. Macromolecules 2007, 40, 3422. doi: 10.1021/ma0702501
2. [2]
  (2) Maiti, A.; Gee, R. H.; Hoffman, D. M.; Fried, L. E. J. Appl. Phys. 2008, 103, 053504. doi: 10.1063/1.2838319
3. [3]
  (3) Xiao, J.; Huang, H.; Li, J.; Zhang, H.; Zhu, W.; Xiao, H. J. Mater. Sci. 2008, 43, 5685. doi: 10.1007/s10853-008-2704-0
4. [4]
  (4) Xu, X.; Xiao, J.; Huang, H.; Li, J.; Xiao, H. J. Hazard. Mater. 2010, 175, 423. doi: 10.1016/j.jhazmat.2009.10.023
5. [5]
  (5) Zhou, Y.; Long, X.; Wei, X. J. Mol. Model. 2011, 17, 3015. doi: 10.1007/s00894-011-0977-8
6. [6]
  (6) Huang, Y. C.; Hu, Y. J.; Xiao, J. J.; Yin, K. L.; Xiao, H. M. Acta Phys. -Chim. Sin. 2005, 21, 425. [黄玉成, 胡应杰, 肖继军, 殷开梁, 肖鹤鸣. 物理化学学报, 2005, 21, 425.] doi: 10.3866/PKU.WHXB20050416
7. [7]
  (7) Xiao, J. J.; Gu, C. G.; Fang, G. Y.; Zhu, W.; Xiao, H. M. Acta Chim. Sin. 2005, 63, 439. [肖继军, 谷成刚, 方国勇, 朱伟, 肖鹤鸣. 化学学报, 2005, 63, 439.]
8. [8]
  (8) Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1997, 101, 798. doi: 10.1021/jp9624865
9. [9]
  (9) Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1998, 102, 6692. doi: 10.1021/jp981661+
10. [10]
  (10) Smith, G. D.; Bharadwaj, R. K. J. Phys. Chem. B 1999, 103, 3570. doi: 10.1021/jp984599p
11. [11]
  (11) Boyd, S.; Gravelle, M.; Politzer, P. J. Chem. Phys. 2006, 124, 104508. doi: 10.1063/1.2176621
12. [12]
  (12) Gee, R. H.; Roszak, S.; Balasubramanian, K.; Fried, L. E. J. Chem. Phys. 2004, 120, 7059. doi: 10.1063/1.1676120
13. [13]
  (13) Plimpton, S. J. Comput. Phys. 1995, 117, 1. doi: 10.1006/jcph.1995.1039
14. [14]
  (14) Plimpton, S. LAMMPS:Large-Scale Atomic/Molecular Massively Parallel Simulator. http://lammps.sandia. v.
15. [15]
  (15) Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kale, L.; Schulten, K. J. Comput. Chem. 2005, 26, 1781. 10.1002/(ISSN)1096-987X
16. [16]
  (16) Van Der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. J. Comput. Chem. 2005, 26, 1701. doi: 10.1002/(ISSN)1096-987X
17. [17]
  (17) Cady, H. H.; Larson, A. C. Acta Crystallogr. 1965, 18, 485. doi: 10.1107/S0365110X6500107X
18. [18]
  (18) Choi, C.; Prince, E. Acta Crystallogr. Sect. B 1972, 28, 2857. doi: 10.1107/S0567740872007046
19. [19]
  (19) Cady, H. H.; Smith, L. C. Los Alamos Scientific Laboratory Report LAMS-2652 TID-4500; Los Alamos National Laboratory: Los Alamos, NM, 1961.
20. [20]
  (20) Choi, C. S.; Boutin, H. P. Acta Crystallogr. Sect. B 1970, 26, 1235. doi: 10.1107/S0567740870003941
21. [21]
  (21) Cady, H. H.; Larson, A. C.; Cromer, D. T. Acta Crystallogr. 1963, 16, 617. doi: 10.1107/S0365110X63001651
22. [22]
  (22) Cobbledick, R.; Small, R. Acta Crystallogr. Sect. B 1974, 30, 1918. doi: 10.1107/S056774087400611X
23. [23]
  (23) Direct Force Field, 7.1; Aeon Technology Inc.: San Die , CA, USA, 2012.
24. [24]
  (24) Rice, B. M.; Chabalowski, C. F. J. Phys. Chem. A 1997, 101, 8720. doi: 10.1021/jp972062q
25. [25]
  (25) Riley, K. E.; Op't Holt, B. T.; Merz, K. M. J. Chem. Theory Comput. 2007, 3, 407. doi: 10.1021/ct600185a
26. [26]
  (26) Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361. doi: 10.1002/(ISSN)1096-987X
27. [27]
  (27) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833. doi: 10.1063/1.1740588
28. [28]
  (28) Frisch, M.; Trucks, G.; Schlegel, H.; et al. Gaussian 03, Revision C.02; Gaussian Inc.: Wallingford, CT, USA, 2004.
29. [29]
  (29) Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225. doi: 10.1021/ja9621760
30. [30]
  (30) Sun, H. J. Phys. Chem. B 1998, 102, 7338. doi: 10.1021/jp980939v
31. [31]
  (31) Rosen, J. M.; Dickinson, C. J. Chem. Eng. Data 1969, 14, 120. doi: 10.1021/je60040a044
32. [32]
  (32) Taylor, J. W.; Crookes, R. J. J. Chem. Soc., Faraday Trans. 1976, 72, 723. doi: 10.1039/f19767200723
33. [33]
  (33) Bedrov, D.; Ayyagari, C.; Smith, G. D.; Sewell, T. D.; Menikoff, R.; Zaug, J. M. J. Comput. Aided Mater. Des. 2001, 8, 77. doi: 10.1023/A:1020046817543
34. [34]
  (34) Rai, N.; Bhatt, D.; Siepmann, J. I.; Fried, L. E. J. Chem. Phys. 2008, 129, 194510. doi: 10.1063/1.3006054
35. [35]
  (35) Stevens, L. L.; Velisavljevic, N.; Hooks, D. E.; Dattelbaum, D. M. Propellants, Explos., Pyrotech. 2008, 33, 286. doi: 10.1002/prep.v33:4
36. [36]
  (36) Bedrov, D.; Borodin, O.; Smith, G. D.; Sewell, T. D.; Dattelbaum, D. M.; Stevens, L. L. J. Chem. Phys. 2009, 131, 224703. doi: 10.1063/1.3264972
37. [37]
  (37) Olinger, B.; Roof, B.; Cady, H. In Proceedings of International Symposium on High Dynamic Pressures Commissariat al Energie Atomique:Paris, France, 1978; p 3.
38. [38]
  (38) Zheng, L.; Thompson, D. L. J. Chem. Phys. 2006, 125, 084505. 10.1063/1.2238860
39. [39]
  (39) Sorescu, D. C.; Rice, B. M.; Thompson, D. L. J. Phys. Chem. B 1999, 103, 6783. doi: 10.1021/jp991202o
1. [1]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
2. [2]
  Yunxin Xu , Wenbo Zhang , Jing Yan , Wangchang Geng , Yi Yan . A Fascinating Saga of “Energetic Materials”. University Chemistry, 2024, 39(9): 266-272. doi: 10.3866/PKU.DXHX202307008
3. [3]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
4. [4]
  Zhiwen HUANG , Qi LIU , Jianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184
5. [5]
  Mengyang LI , Hao XU , Zhonghao NIU , Chunhua GONG , Weihui ZHONG , Jingli XIE . Highly effective catalytic synthesis of β-amino alcohols by using viologen-polyoxometalate hybrid materials. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1294-1300. doi: 10.11862/CJIC.20250080
6. [6]
  Chi Li , Jichao Wan , Qiyu Long , Hui Lv , Ying Xiong . N-Heterocyclic Carbene (NHC)-Catalyzed Amidation of Aldehydes with Nitroso Compounds. University Chemistry, 2024, 39(5): 388-395. doi: 10.3866/PKU.DXHX202312016
7. [7]
  Bing LIU , Huang ZHANG , Hongliang HAN , Changwen HU , Yinglei ZHANG . Visible light degradation of methylene blue from water by triangle Au@TiO₂ mesoporous catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 941-952. doi: 10.11862/CJIC.20230398
8. [8]
  Yingying Chen , Di Xu , Congmin Wang . Exploration and Practice of the “Four-Level, Three-Linkage” General Chemistry Course System. University Chemistry, 2024, 39(8): 119-125. doi: 10.3866/PKU.DXHX202401057
9. [9]
  Changqing MIAO , Fengjiao CHEN , Wenyu LI , Shujie WEI , Yuqing YAO , Keyi WANG , Ni WANG , Xiaoyan XIN , Ming FANG . Crystal structures, DNA action, and antibacterial activities of three tetranuclear lanthanide-based complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2455-2465. doi: 10.11862/CJIC.20240192
10. [10]
  Wanmin Cheng , Juan Du , Peiwen Liu , Yiyun Jiang , Hong Jiang . Photoinitiated Grignard Reagent Synthesis and Experimental Improvement in Triphenylmethanol Preparation. University Chemistry, 2024, 39(5): 238-242. doi: 10.3866/PKU.DXHX202311066
11. [11]
  Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
12. [12]
  Ruilan Fan , Xiaoling Huang . 磷源的选择及三种含磷阻燃剂的合成与阻燃性. University Chemistry, 2025, 40(8): 181-191. doi: 10.12461/PKU.DXHX202410025
13. [13]
  Jichao XU , Ming HU , Xichang CHEN , Chunhui WANG , Leichen WANG , Lingyi ZHOU , Xing HE , Xiamin CHENG , Su JING . Construction and hydrogen peroxide-activated chemodynamic activity of ferrocene?benzoselenadiazole conjugate. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1495-1504. doi: 10.11862/CJIC.20250144
14. [14]
  Fengmiao Yu , Yang Sheng , Chanyue Li , Bao Li . The Three Lives of Aspirin. University Chemistry, 2024, 39(9): 115-121. doi: 10.12461/PKU.DXHX202402033
15. [15]
  Chenyue Huang , Hongfei Zheng , Ning Qin , Canpei Wang , Liguang Wang , Jun Lu . Single-Crystal Nickel-Rich Cathode Materials: Challenges and Strategies. Acta Physico-Chimica Sinica, 2024, 40(9): 2308051-0. doi: 10.3866/PKU.WHXB202308051
16. [16]
  Yinuo Wang , Siran Wang , Yilong Zhao , Dazhen Xu . Selective Synthesis of Diarylmethyl Anilines and Triarylmethanes via Multicomponent Reactions: Introduce a Comprehensive Experiment of Organic Chemistry. University Chemistry, 2024, 39(8): 324-330. doi: 10.3866/PKU.DXHX202401063
17. [17]
  Weikang Wang , Yadong Wu , Jianjun Zhang , Kai Meng , Jinhe Li , Lele Wang , Qinqin Liu . Green H₂O₂ synthesis via melamine-foam supported S-scheme Cd_0.5Zn_0.5In₂S₄/S-doped carbon nitride heterojunction: synergistic interfacial charge transfer and local photothermal effect. Acta Physico-Chimica Sinica, 2025, 41(8): 100093-0. doi: 10.1016/j.actphy.2025.100093
18. [18]
  Ruiying WANG , Hui WANG , Fenglan CHAI , Zhinan ZUO , Benlai WU . Three-dimensional homochiral Eu(Ⅲ) coordination polymer and its amino acid configuration recognition. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 877-884. doi: 10.11862/CJIC.20250052
19. [19]
  Renxiao Liang , Zhe Zhong , Zhangling Jin , Lijuan Shi , Yixia Jia . A Palladium/Chiral Phosphoric Acid Relay Catalysis for the One-Pot Three-Step Synthesis of Chiral Tetrahydroquinoline. University Chemistry, 2024, 39(5): 209-217. doi: 10.3866/PKU.DXHX202311024
20. [20]
  Yanhui Zhong , Ran Wang , Zian Lin . Analysis of Halogenated Quinone Compounds in Environmental Water by Dispersive Solid-Phase Extraction with Liquid Chromatography-Triple Quadrupole Mass Spectrometry. University Chemistry, 2024, 39(11): 296-303. doi: 10.12461/PKU.DXHX202402017

Get Citation

PDF

XML

Metrics

PDF Downloads(838)
Abstract views(917)
HTML views(34)

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