Ab initio simulations of thermodynamic and chemical properties of detonation product mixtures

Journal of Chemical Physics

Volumn 131, Issue 8, 2009, Pages

  Maillet, Jean Bernard ^a   Bourasseau, Emeric ^a  

^a DIF   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO SIMULATIONS; DENSITY FUNCTIONAL THEORY SIMULATIONS; DETONATION PRODUCT; EXTREME CONDITIONS; HIGH PRESSURE AND HIGH TEMPERATURE; IDEAL BEHAVIOR; PRESSURE RANGES; SIMPLE FLUIDS; TEMPERATURE INCREASE; TERNARY MIXTURES; THERMODYNAMIC BEHAVIORS; WATER MOLECULE;

CARBON DIOXIDE; CARBON MONOXIDE; CHEMICAL PROPERTIES; DENSITY FUNCTIONAL THEORY; DETONATION; MOLECULES; THERMODYNAMICS;

BINARY MIXTURES;

EID: 69549107411     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3179671     Document Type: Article

References (36)

1. F. H. Ree, J. Chem. Phys. 0021-9606 64, 4601 (1976). 10.1063/1.432094
2. F. H. Ree, J. Chem. Phys. 0021-9606 78, 409 (1983). 10.1063/1.444517
3. M. Ross, J. Chem. Phys. 0021-9606 71, 1567 (1979). 10.1063/1.438501
4. H. S. Kang, C. S. Lee, T. Ree, and F. H. Ree, J. Chem. Phys. 0021-9606 82, 414 (1985). 10.1063/1.448762
5. W. B. Brown and T. V. Horton, Mol. Phys. 0026-8976 63, 125 (1988). 10.1080/00268978800100101
6. L. E. Fried and W. M. Howard, J. Chem. Phys. 0021-9606 109, 7338 (1998). 10.1063/1.476520 (Pubitemid 128674399)
7. S. B. Victorov, S. A. Gubin, I. V. Maklashova, and I. I. Revyakin, Proceedings of the 32nd International Annual Conference of ICT (Karlsruhe, Germany, 2001), pp. 69/1-69/15.
8. S. B. Victorov and S. A. Gubin, Proceedings of the 13th Detonation Symposium, edited by, S. M. Peiris, (Office of Naval Research, Norfolk, VA, 2006), p. 1118.
9. M. van Thiel and F. H. Ree, J. Chem. Phys. 0021-9606 104, 5019 (1996). 10.1063/1.471131
10. M. van Thiel and F. H. Ree, Proceedings of the Joint AIRAPT/APS Conference on High Pressure Science and Technology, Colorado Springs, CO, 1993, edited by, S. C. Schmidt, J. W. Shaner, G. A. Samara, and, M. Ross, (AIP, New York, 1994).
11. A. Maiti, R. H. Gee, S. Bastea, and L. E. Fried, J. Chem. Phys. 0021-9606 126, 044510 (2007). 10.1063/1.2431171 (Pubitemid 46372707)
12. E. Bourasseau, V. Dubois, N. Desbiens, and J. -B. Maillet, J. Chem. Phys. 0021-9606 127, 084513 (2007). 10.1063/1.2766939 (Pubitemid 47352544)
13. A. F. Goncharov, N. Goldman, L. E. Fried, J. C. Crowhurst, I. -F. W. Kuo, C. J. Mundy, and J. M. Zaug, Phys. Rev. Lett. 0031-9007 94, 125508 (2005). 10.1103/PhysRevLett.94.125508
14. E. Schwegler, G. Galli, F. Gygi, and R. Q. Hood, Phys. Rev. Lett. 0031-9007 87, 265501 (2001). 10.1103/PhysRevLett.87.265501
15. N. Goldman, L. E. Fried, I. -F. W. Kuo, and C. J. Mundy, Phys. Rev. Lett. 0031-9007 94, 217801 (2005). 10.1103/PhysRevLett.94.217801
16. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
17. G. Kresse and J. Joubert, Phys. Rev. B 0163-1829 59, 1758 (1999). 10.1103/PhysRevB.59.1758
18. P. Blöchl, Phys. Rev. B 0163-1829 50, 17953 (1994). 10.1103/PhysRevB.50.17953
19. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 0163-1829 46, 6671 (1992). 10.1103/PhysRevB.46.6671
20. E. F. C. Byrd and B. M. Rice, J. Phys. Chem. C 1932-7447 111, 2787 (2007). 10.1021/jp0617930 (Pubitemid 46778287)
21. A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, J. Phys. Chem. C 1932-7447 105, 9396 (2001).
22. F. Charlet, M. -L. Turkel, J. -F. Danel, and L. Kasmadjian, J. Appl. Phys. 0021-8979 84, 4227 (1998). 10.1063/1.368640
23. S. A. Bonev, F. Gygi, T. Ogitsu, and G. Galli, Phys. Rev. Lett. 0031-9007 91, 065501 (2003). 10.1103/PhysRevLett.91.065501
24. J. D. Kresse, S. Mazevet, L. A. Collins, and W. W. Wood, Phys. Rev. B 0163-1829 63, 024203 (2000). 10.1103/PhysRevB.63.024203
25. J. -B. Maillet, E. Bourasseau, and V. Recoules, Phys. Rev. B 0163-1829 72, 224103 (2005). 10.1103/PhysRevB.72.224103 (Pubitemid 43022657)
26. R. F. W. Bader, Atoms in Molecules-A Quantum Theory (Oxford University Press, Oxford, 1990).
27. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. 0927-0256 36, 354 (2006). 10.1016/j.commatsci.2005.04.010 (Pubitemid 44382438)
28. C. J. Wu, L. E. Fried, L. H. Yang, N. Goldman, and S. Bastea, Nature Chemistry 1, 57 (2009). 10.1038/nchem.130 1755-4330
29. F. H. Ree, J. Chem. Phys. 0021-9606 84, 5845 (1986). 10.1063/1.449895
30. S. Costantino and S. R. Rice, J. Phys. Chem. 0022-3654 95, 9034 (1991). 10.1021/j100176a004
31. M. G. E. van Hinsberg, R. Verbrugge, and J. A. Shouten, Fluid Phase Equilib. 0378-3812 88, 115 (1993). 10.1016/0378-3812(93)87105-A (Pubitemid 23705645)
32. M. Koshi and H. Matsui, Mol. Simul. 0892-7022 12, 227 (1994). 10.1080/08927029408023033
33. S. B. Victorov and S. A. Gubin, Shock Waves 0938-1287 15, 113 (2006). 10.1007/s00193-006-0008-3 (Pubitemid 43855887)
34. F. H. Ree, J. Chem. Phys. 0021-9606 81, 1251 (1984). 10.1063/1.447811
35. X. S. Chen, M. Kasch, and F. Forstmann, Phys. Rev. Lett. 0031-9007 67, 2674 (1991). 10.1103/PhysRevLett.67.2674
36. http://www.ks.uiuc.edu/Research/vmd/