Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of α- And γ-RDX

Journal of Chemical Physics

Volumn 139, Issue 4, 2013, Pages

  Pereverzev, Andrey ^a   Sewell, Thomas D ^a   Thompson, Donald L ^a  

^a UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1 ,3 ,5-TRINITRO-1 ,3 ,5-TRIAZACYCLOHEXANE; ABSORPTION PEAKS; EXPERIMENTAL DATUM; MOLECULAR DYNAMICS SIMULATIONS; TERA HERTZ; THEORETICAL APPROACH; THERMODYNAMIC CONDITIONS;

ABSORPTION SPECTROSCOPY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROSTATIC PRESSURE; LIGHT ABSORPTION;

MOLECULAR DYNAMICS;

EID: 84903362480     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4813795     Document Type: Article

References (48)

1. A. G. Davies, A. D. Burnett, W. Fan, E. H. Linfield, and J. E. Cunningham, Mater. Today 11, 18 (2008). 10.1016/S1369-7021(08)70016-6
2. J. Chen, Y. Chen, H. Zhao, G. J. Bastiaans, and X. C. Zhang, Opt. Express 15, 12060 (2007). 10.1364/OE.15.012060
3. J. A. Ciezak, T. A. Jenkins, Z. Liu, and R. J. Hemley, J. Phys. Chem. A 111, 59 (2007). 10.1021/jp063150q
4. D. M. Dattelbaum, private communication (2012).
5. A. Pereverzev and T. D. Sewell, Chem. Phys. Lett. 515, 32 (2011). 10.1016/j.cplett.2011.09.009
6. C. S. Choi and E. Prince, Acta Crystallogr. B 28, 2857 (1972). 10.1107/S0567740872007046
7. P. Hakey, W. Ouellette, J. Zubieta, and T. Korter, Acta Crystallogr. E 64, o1428 (2008). 10.1107/S1600536808019727
8. B. Olinger, B. Roof, and H. Cady, in Proceedings of International Symposium on High Dynamic Pressures (Commissariat a l'Energie Atomique, Paris, France, 1978), p. 3.
9. M. Nicol, J. C. Oxley, and B. J. Baer, High Press. Res. 4, 505 (1990). 10.1080/08957959008246170
10. A. J. Davidson, I. D. H. Oswald, D. H. Francis, A. R. Lennie, W. G. Marshall, D. I. A. Millar, C. R. Pulham, J. E. Warren, and A. S. Cumming, Cryst. Eng. Comm. 10, 162 (2008). 10.1039/b715677b
11. D. I. A. Millar, I. D. H. Oswald, D. J. Francis, W. G. Marshall, C. R. Pulham, and A. S. Cumming, Chem. Commun. 5, 562 (2009). 10.1039/b817966b
12. D. I. A. Millar, I. D. H. Oswald, C. Barry, D. J. Francis, W. G. Marshall, C. R. Pulham, and A. S. Cumming, Chem. Commun. 46, 5662 (2010). 10.1039/c0cc00368a
13. M. R. Leahy-Hoppa, M. J. Fitch, X. Zheng, L. M. Hayden, and R. Osiander, Chem. Phys. Lett. 434, 227 (2007). 10.1016/j.cplett.2006.12.015
14. M. W. Burke, Lawrence Livermore National Lab Engineering Research and Technology Report FY2007, see https://www-eng.llnl.gov/pdfs/meas-tech- explosives.pdf.
15. C. Konek, J. Wilkinson, O. Esenturk, E. Heilweil, and M. Kemp, Proc. SPIE 7311, 73110K (2009). 10.1117/12.817913
16. H.-B. Liu, Y. Chen, G. J. Bastiaans, and X.-C. Zhang, Opt. Express 14, 415 (2006). 10.1364/OPEX.14.000415
17. Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, Appl. Phys. Lett. 86, 241116 (2005). 10.1063/1.1946192
18. A. D. Burnett, W. H. Fan, P. C. Upadhya, J. E. Cunningham, H. G. M. Edwards, J. Kendric, T. Munshi, M. D. Hargreaves, E. H. Linfield, and A. G. Davies, Proc. SPIE 6549, 654905 (2007). 10.1117/12.719283
19. Z. A. Dreger, J. E. Patterson, and Y. M. Gupta, J. Phys.: Conf. Ser. 121, 042012 (2008). 10.1088/1742-6596/121/4/042012
20. M. S. Miao, Z. A. Dreger, J. M. Winey, and Y. M. Gupta, J. Phys. Chem. A 112, 12228 (2008). 10.1021/jp807285u
21. S. Hunter, T. Sutinen, S. F. Parker, C. A. Morrison, D. M. Williamson, S. Thompson, P. J. Gould, and C. R. Pulham, J. Phys. Chem. C 117, 8062 (2013). 10.1021/jp4004664
22. F. Shimojo, Z. Wu, A. Nakano, R. K. Kalia, and P. Vashishta, J. Chem. Phys. 132, 094106 (2010). 10.1063/1.3336452
23. D. G. Allis, J. A. Zeitler, P. F. Taday, and T. M. Korter, Chem. Phys. Lett. 463, 84 (2008). 10.1016/j.cplett.2008.08.014
24. W. F. Perger, W. Slough, L. Valenzano, and K. M. Flurchick, AIP Conf. Proc. 1426, 571 (2012). 10.1063/1.3686343
25. K. M. Flurchick, W. F. Perger, W. Slough, and L. Valenzano, AIP Conf. Proc. 1426, 567 (2012). 10.1063/1.3686342
26. J. A. Ciezak and S. F. Trevino, J. Phys. Chem. A 110, 5149 (2006). 10.1021/jp057098u
27. B. Kraczek and P. W. Chung, J. Chem. Phys. 138, 074505 (2013). 10.1063/1.4790637
28. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
29. S. Grimme, J. Comput. Chem. 25, 1463 (2004). 10.1002/jcc.20078
30. A. Pereverzev and T. D. Sewell, J. Chem. Phys. 134, 014513 (2011). 10.1063/1.3518423
31. A. Pereverzev and T. D. Sewell, J. Chem. Phys. 134, 244502 (2011). 10.1063/1.3600756
32. A. Pereverzev and T. D. Sewell, AIP Conf. Proc. 1426, 1187 (2012). 10.1063/1.3686492
33. S. J. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
34. See http://lammps.sandia.gov for LAMMPS.
35. G. D. Smith and R. K. Bharadwaj, J. Phys. Chem. B 103, 3570 (1999). 10.1021/jp984599p
36. M. J. Cawkwell, K. J. Ramos, D. E. Hooks, and T. D. Sewell, J. Appl. Phys. 107, 063512 (2010). 10.1063/1.3305630
37. K. J. Ramos, D. E. Hooks, T. D. Sewell, and M. J. Cawkwell, J. Appl. Phys. 108, 066105 (2010). 10.1063/1.3485807
38. D. Bedrov, J. B. Hooper, G. D. Smith, and T. D. Sewell, J. Chem. Phys. 131, 034712 (2009). 10.1063/1.3177350
39. M. J. Cawkwell, T. D. Sewell, L. Zheng, and D. L. Thompson, Phys. Rev. B 78, 014107 (2008). 10.1103/PhysRevB.78.014107
40. L. B. Munday, P. W. Chung, B. M. Rice, and S. D. Solares, J. Phys. Chem. B 115, 4378 (2011). 10.1021/jp112042a
41. H. Kuzmany, Solid-State Spectroscopy (Springer-Verlag, Berlin, 1998).
42. cτi. As a result, the calculated line widths reported in those references should be multiplied by a factor of 2.
43. D. A. McQuarrie, Statistical Mechanics (University Science Books, Sausalito, CA, 2000), p. 473.
44. K. Rao and P. Yip, Discrete Cosine Transform: Algorithms, Advantages, Applications (Academic Press, Boston, 1990).
45. R. Ramírez, T. López-Cuidad, P. Kumar, and D. Marx, J. Chem. Phys. 121, 3973 (2004). 10.1063/1.1774986
46. See supplementary material at http://dx.doi.org/10.1063/1.4813795 E-JCPSA6-139-043328 for animations of several THz-active modes of α- and γ-RDX with high absorption intensities.
47. B. J. Baer and E. L. Chronister, J. Phys. Chem. 99, 7324 (1995). 10.1021/j100019a016
48. K. A. Velizhanin, S. Kilina, T. D. Sewell, and A. Piryatinski, J. Phys. Chem. B 112, 13252 (2008). 10.1021/jp804980a