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
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