Reactive molecular dynamics simulations of shock through a single crystal of pentaerythritol tetranitrate

Journal of Physical Chemistry B

Volumn 113, Issue 40, 2009, Pages 13142-13151

  Budzien, Joanne ^a   Thompson, Aidan P ^a   Zybin, Sergey V ^b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AEROSPACE VEHICLES; MOLECULAR DYNAMICS; SINGLE CRYSTALS;

AXIAL STRESS; ENDOTHERMIC REACTIONS; IMPACT SPEED; INITIATION REACTIONS; LARGE-SCALE MOLECULAR DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; PENTAERYTHRITOL TETRANITRATE; QUALITATIVE BEHAVIOR; REACTIVE FORCE FIELD; SHOCK STRENGTH; SHOCK VELOCITIES;

REACTION KINETICS;

EID: 70349973414     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9016695     Document Type: Article

References (25)

1. Dick, J. J.; Mulford, R. N.; Spencer, W. J.; Pettit, D. R.; Garcia, E.; Shaw, D. C. J. Appl. Phys. 1991, 70, 3572.
2. Dick, J. J.; Ritchie, J. P. J. Appl. Phys. 1994, 76, 2726.
3. Yoo, C. S.; Holmes, N. C; Souers, P. C; Wu, C. J.; Ree, F. H.; Dick, J. J. J. Appl. Phys. 2000, 88, 70.
4. Dick, J. J. Appl. Phys. Lett. 1984, 44, 859.
5. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. J. Phys. Chem. A 2001, 105, 9396.
6. Oleynik, I. I.; Conroy, M.; Zybin, S. V.; Zhang, L.; van Duin, A. C. T.; Goddard, W. A.; White, C. T. AIP Conf. Proc. 2006, 845, 573.
7. Nakano, A.; Kalia, R. K.; Nomura, K.; Sharma, A.; Vashishta, P.; Shimojo, F.; van Duin, A. C. T.; Goddard, W. A.; Biswas, R.; Srivastava, D. Comput. Mater. Sci. 2007, 38, 642.
8. Landerville, A.; Oleynik, I. I.; Kozhushner, M. A.; White, C. T. AIP Conf. Proc. 2007, 955, 447.
9. Wu, C. J.; Ree, F. H.; Yoo, C. S. Prop. Explos. Pyrotechn. 2004, 29, 296.
10. Wu, C. J.; Manaa, M. R.; Fried, L. E. Mater. Res. Soc. Symp. Proc. 2007, 987, 139.
11. GRASP is the general reactive atomistic simulation program developed at Sandia National Laboratories.
12. Strachan, A.; van Duin, A. C. T.; Chakraborty, D.; Dasgupta, S.; Goddard, W. A. Phys. Rev. Lett. 2003, 91, 09301.
13. van Duin, A. C. T.; Zeiri, Y.; Dubnikova, Y. F.; Kosloff, R.; Goddard, W. A. J. Am. Chem. Soc. 2005, 127, 11053.
14. van Duin, A. C. T.; Zybin, S. V.; Chenoweth, K.; Zhang, L.; Han, S. -P.; Strachan, A.; Goddard, W. A. AIP Conf. Proc. 2006, 845, 581.
15. Mortier, W. J.; Ghosh, S. K.; Shankar, S. J. Am. Chem. Soc. 1986, 108, 4315.
16. Janssens, G. O. A.; Baekelandt, B. G.; Toufar, H.; Mortier, W. J.; Schoonheydt, R. A. J. Phys. Chem. 1995, 99, 3251.
17. Strachan, A.; Kober, E.; van Duin, A. C. T.; Oxgaard, J.; Goddard, W. A. J. Chem. Phys. 2005, 122, 054502.
18. Zybin, S. V.; Zhang, L.; van Duin, A. C. T.; Goddard, W. A., III Analysis of shock decomposition and sensitivity of energetic materials with ReaxFF molecular dynamic. Proceedings of 13th International Detonation Symposium, Norfolk, VA, July 2006.
19. Green, L. G.; Lee, E. L. Detonation Pressure Measurements on PETN. Proceedings of 13th International Detonation Symposium, Norfolk, VA, July 2006.
20. Cooper, D. W. Explosives Engineering; Wiley-VCH, Inc.: New York, 1996; p 182.
21. Ree, F. H. J. Chem. Phys. 1984, 81, 1251.
22. Ng, W. L.; Field, J. E.; Hauser, H. M. J. Appl. Phys. 1986, 59, 3945.
23. Ng, W. L.; Field, J. E.; Hauser, H. M. J. Chem. Soc, Perkin Trans. 1976, 6, 637.
24. Rideal, E. K.; Robertson, A. J. B. Proc. R. Soc. (London) Ser. A: Math. Phys. Sci. 1948, 195, 135.
25. Ornellas, D. L.; Carpenter, J. H; Gunn, S. R. Rev. Sci. Instrum. 1966, 37, 907.