A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6- trinitrobenzene as a function of pressure and temperature

Journal of Chemical Physics

Volumn 131, Issue 22, 2009, Pages

  Bedrov, Dmitry ^a,b   Borodin, Oleg ^a,b   Smith, Grant D ^a   Sewell, Thomas D ^c   Dattelbaum, Dana M ^d   Stevens, Lewis L ^d  

^a UNIVERSITY OF UTAH   (United States)

^b Wasatch Molecular Inc   (United States)

^c UNIVERSITY OF MISSOURI   (United States)

^d LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

300-K ISOTHERMS; ELASTIC TENSORS; EXPERIMENTAL DATA; FORCE FIELDS; FUNCTION OF PRESSURE; HEAT OF SUBLIMATION; HYDROSTATIC COMPRESSION; INCREASED TEMPERATURE; MECHANICAL RESPONSE; MOLECULAR DYNAMICS SIMULATIONS; NORMAL PRESSURE; POLARIZABLE POTENTIAL; ROOM TEMPERATURE; SECOND ORDERS; TEMPERATURE DEPENDENT; TRINITROBENZENE; UNIT CELL PARAMETERS;

ATMOSPHERIC PRESSURE; HYDRAULICS; HYDRODYNAMICS; HYDROSTATIC PRESSURE; MOLECULAR DYNAMICS;

ATMOSPHERIC TEMPERATURE;

EID: 72449180367     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3264972     Document Type: Article

References (47)

1. J. R. Travis, " TATB: The IHE exemplar.," Report No. LA-UR-92-3883, 1992.
2. B. M. Dobratz, " The insensitive high explosive triaminotrinitrobenzene (TATB): Development and characterization-1888 to 1994.," Report No. LA-13014-H, 1995.
3. K. K. Baldridge and J. S. Siegel, J. Am. Chem. Soc. 0002-7863 115, 10782 (1993). 10.1021/ja00076a039
4. C. Y. Zhang, Chem. Phys. 0301-0104 324, 547 (2006). 10.1016/j.chemphys. 2005.11.019
5. G. Filippini and A. Gavezzotti, Chem. Phys. Lett. 0009-2614 231, 86 (1994). 10.1016/0009-2614(94)01218-0
6. D. S. Phillips, R. B. Schwarz, C. B. Skidmore, M. A. Hiskey, and S. F. Son, AIP Conf. Proc. 0094-243X 505, 707 (2000). 10.1063/1.1303571
7. J. E. Kennedy, K. -Y. Lee, S. F. Son, E. S. Martin, B. W. Asay, C. B. Skidmore, AIP Conf. Proc. 0094-243X 505, 711 (2000). 10.1063/1.1303572
8. S. F. Son, B. W. Asay, B. F. Henson, R. K. Sander, A. N. Ali, P. M. Zielinski, D. S. Phillips, R. B. Schwarz, and C. B. Skidmore, J. Phys. Chem. B 1089-5647 103, 5434 (1999). 10.1021/jp983307h
9. C. Zhang, J. Phys. Chem. B 1089-5647 111, 14295 (2007). 10.1021/jp0770357
10. H. H. Cady and A. C. Larson, Acta Crystallogr. 0907-4449 18, 485 (1965). 10.1107/S0365110X6500107X
11. J. R. Kolb and H. F. Rizzo, Propellants, Explos., Pyrotech. 0721-3115 4, 10 (1979). 10.1002/prep.19790040104
12. B. Olinger and H. H. Cady, Proceedings of the Sixth International Detonation Symposium, 1976 (unpublished), p. 700.
13. L. L. Stevens, N. Valisavljevic, D. E. Hooks, and D. M. Dattelbaum, Propellants, Explos., Pyrotech. 0721-3115 33, 286 (2008). 10.1002/prep.200700270
14. M. Pravica, B. Yulga, Z. X. Liu, and O. Tschauner, Phys. Rev. B 0163-1829 76, 064102 (2007). 10.1103/PhysRevB.76.064102
15. M. Pravica, B. Yulga, S. Tkachev, and Z. X. Liu, J. Phys. Chem. A 1089-5639 113, 9133 (2009). 10.1021/jp903584x
16. D. J. Pastine and R. R. Bernecker, J. Appl. Phys. 0021-8979 45, 4458 (1974). 10.1063/1.1663072
17. E. F. C. Byrd and B. M. Rice, J. Phys. Chem. 0022-3654 111, 2787 (2007).
18. T. D. Sewell, Mater. Res. Soc. Symp. Proc. 0272-9172 418, 67 (1996).
19. R. H. Gee, S. Roszak, K. Balasubramanian, and L. E. Fried, J. Chem. Phys. 0021-9606 120, 7059 (2004). 10.1063/1.1676120
20. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 0002-7863 118, 11225 (1996). 10.1021/ja9621760 (Pubitemid 26399746)
21. J. M. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, J. Comput. Chem. 0192-8651 25, 1157 (2004). 10.1002/jcc.20035
22. N. Rai, D. Bhatt, J. I. Siepmann, and L. E. Fried, J. Chem. Phys. 0021-9606 129, 194510 (2008). 10.1063/1.3006054
23. R. G. Garza, LLNL Report No. UCRL-82723, 1979.
24. J. M. Rosen and C. Dickinson, J. Chem. Eng. Data 0021-9568 14, 120 (1969). 10.1021/je60040a044
25. A. T. Hagler, S. Lifson, and P. Dauber, J. Am. Chem. Soc. 0002-7863 101, 5122 (1979). 10.1021/ja00512a002
26. J. A. Maple, M. -J. Hwang, T. P. Stockfisch, U. Dinur, M. Waldmn, C. S. Ewig, and A. T. Hagle, J. Comput. Chem. 0192-8651 15, 162 (1994). 10.1002/jcc.540150207
27. H. Sun, J. Phys. Chem. 0022-3654 102, 7338 (1998). 10.1021/jp980939v
28. S. L. Mayo, B. D. Olafson, and W. A. Goddard III, J. Phys. Chem. 0022-3654 94, 8897 (1990). 10.1021/j100389a010
29. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 0002-7863 114, 10024 (1992). 10.1021/ja00051a040
30. R. H. Gee, A. Maiti, S. Bastea, and L. E. Fried, Macromolecules 0024-9297 40, 3422 (2007). 10.1021/ma0702501 (Pubitemid 46750647)
31. O. Borodin, J. Phys. Chem. B 1089-5647 113, 11463 (2009). 10.1021/jp905220k
32. O. Borodin, G. D. Smith, T. D. Sewell, and D. Bedrov, J. Phys. Chem. B 1089-5647 112, 734 (2008). 10.1021/jp076149f (Pubitemid 351212509)
33. B. T. Thole, Chem. Phys. 0301-0104 59, 341 (1981). 10.1016/0301-0104(81) 85176-2
34. O. Borodin and G. D. Smith, J. Phys. Chem. B 1089-5647 110, 6279 (2006). 10.1021/jp055079e
35. M. Waldman and A. T. Hagler, J. Comput. Chem. 0192-8651 14, 1077 (1993). 10.1002/jcc.540140909
36. M. J. Frisch, GAUSSIAN98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
37. See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3264972 E-JCPSA6-131-033945 for additional data on force field parameterization and simulation predicted compliance tensor and elastic coefficients.
38. G. D. Smith, R. K. Bharadwaj, D. Bedrov, and C. Ayyagari, J. Chem. Phys. B 103, 705 (1999). 10.1021/jp9834006
39. http://www.eng.utah.edu/~gdsmith/lucretius.html
40. B. J. Palmer, J. Comput. Phys. 0021-9991 104, 470 (1993). 10.1006/jcph.1993.1045
41. T. D. Sewell, R. Menikoff, D. Bedrov, and G. D. Smith, J. Chem. Phys. 0021-9606 119, 7417 (2003). 10.1063/1.1599273
42. G. J. Martyna, M. E. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 0026-8976 87, 1117 (1996). 10.1080/00268979650027054
43. The one exception to this is the case T=200 K at atmospheric pressure, for which the error bars after 1.0 ns of simulation production were considerably larger than for the other cases considered at atmospheric pressure. For this reason, 2.0 ns of production simulation was performed for that case, and the error bar estimates for the elastic stiffness and compliance tensors were obtained from four 500 ps subaverages rather than 250 ps ones.
44. M. Parrinello and A. Rahman, J. Chem. Phys. 0021-9606 76, 2662 (1982). 10.1063/1.443248
45. J. -P. Poirier, Introduction to the Physics of the Earth's Interior (Cambridge University, Cambridge, 1999), p. 64.
46. R. Menikoff and T. D. Sewell, High Press. Res. 0895-7959 21, 121 (2001). 10.1080/08957950108201010
47. P. Cieplak, F. -Y. Dupradeau, Y. Duan, and J. Wang, J. Phys.: Condens. Matter 0953-8984 21, 333102 (2009). 10.1088/0953-8984/21/33/333102