Theoretical study on reaction mechanism of aluminum-water system

Chinese Journal of Chemical Physics

Volumn 21, Issue 3, 2008, Pages 245-249

  Sun, Yun Lan ^a,b   Tian, Yan ^a   Li, Shu Fen ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b ANHUI UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Aluminum; Hybrid density functional theory; Reaction mechanism; Water

Indexed keywords

ALUMINUM; ALUMINUM ALLOYS; DENSITY FUNCTIONAL THEORY; FREE ENERGY; GIBBS FREE ENERGY; ISOMERS; WATER;

GIBBS FREE ENERGY CHANGES; HYBRID DENSITY FUNCTIONAL; HYBRID DENSITY FUNCTIONAL THEORY; REACTION MECHANISM; REACTION PATHWAYS; THEORETICAL STUDY; TRANSITION STRUCTURES; WATER SYSTEM;

REACTION INTERMEDIATES;

EID: 56649111265     PISSN: 16740068     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-0068/21/03/245-249     Document Type: Article

References (35)

1. Bruno C, A Ingenito and F Cuoco 2002 Proc. 18th Int. Workshop on Rocket Propulsion: Present and Future (Pozzulli) p 16
2. Ingenito A and C Bruno 2004 J. Prop. Power 20 1056
3. Miller T F and J D Herr AIAA, 2004-40372004
4. Foote J P, B R Thompson and J T Lineberry 2002 Advances in Chemical Propulsion G Roy, Ed (Boca Raton: FL: CRC Press) p 133
5. Servaites J, H Krier, J C Melcher and R L Burton 2001 Combust. Flame 125 1040
6. Glumac N, H Krier, T Bazyn and R Eyer 2005 Combust. Sci. Technol. 177 485
7. Ivanov V G, O V Gavrilyuk, O V Glazkov and M N Safronov 2000 Combust. Explos. Shock Waves 36 213
8. Parr T P, C Johnson, D Hanson-Parr, K Higa and K Wilson 2003 39th JANNAF Combustion Subcommittee
9. Bucher P, L Ernst, F L Dryer, R A Yetter, T P Parr, D M Hanson-Parr 2000 Progress in Astronautics and Aeronautics vol 185 V. Yang, T B Brill, and W Z Ren, Ed. (AIAA) p 689
10. Huang Y, G A Risha, V Yang and R A Yetter 2007 Proc. Combustion Institute vol 31 p 2001
11. Brooks K P and M W Beckstead 1995 J. Prop. Power 11 769
12. Epstein M, H K Fauske and T G Theofanous 2000 Nucl. Eng. Design 201 71
13. Ivanov V G, M N Safronov and O V Gavrilyuk 2001 Combust. Explos. Shock Waves 37 173
14. Risha G A, S F Son, R A Yetter, V Yang and B C Tappan 2007 Proc. Combustion Institute vol 31 p 2029
15. Ivanov V G, S N Leonov and G L Savinov 1994 Combust. Explos. Shock Waves 30 569
16. Castanier L M and W E Brighan 1997 In Situ 21 27
17. Moore J T, S R Turns and R A Yetter 2005 Combust. Sci. Technol 177 627
18. Puszynski J A 2004 Synthesis, Characterization and Properties of Energetic/Reactive Nanomaterials as Held at the 2003 MRS Fall Meeting (Boston: MA, USA) p 223
19. Becke A D 1993 J. Chem. Phys. 98 5648
20. Frisch M J, J A Pople and J S Binkley 1984 J. Chem. Phys. 80 3265
21. Hehre W J, L Radom, P V R Schleyer and J A Pople 1986 in ab initio Molecular Orbital Theory (New York: John Wiley) p 86
22. Ishida K, K Morokuma and A Kormornicki 1977 J. Chem. Phys. 66 2153
23. Gonzalez C and H B Schlegel 1989 J. Chem. Phys. 90 2154
24. Gonzalez C and H B Schlegel 1990 J. Phys. Chem. 94 5523
25. Frisch M. J., G. W Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P Piskorz, I Komaromi, R Gomperts, R L Martin, D J Fox, T Keith, M A Al-Laham, C Y Peng, A Nanayakkara, C Gonzalez, M Challacombe, P M W Gill, B G Johnson, W Chen, M W Wong, J L Andres, M Head-Gordon, E S Replogle and J A Pople 1998 Gaussian (Pittsburgh, PA: Gaussian, Inc.) 98, Revision A.7
26. Hauge R H, J W Kauffman and J L Margrave 1980 J. Am. Chem. Soc. 102 6005
27. Oblath S B and J L Gole 1980 Combust. Flame 37 293
28. Jones M R and M Q Brewster 1991 J. Quanti. Spectrosc. Radi. Trans 46 109
29. Knight L B Jr, J R Woodward and T J Krik 1993 J. Phys. Chem. 97 1304
30. McCleant R E, H H Nelson, M L Campbell 1993 J. Phys. Chem. 97 9673
31. Kurtz H A and K D Jordan 1980 J. Am. Chem. Soc. 102 1177
32. Sakai S 1992 J. Phys. Chem. 96 8369
33. Trenary M, H F III, Schaefer and P A Kollman 1978 J. Chem. Phys. 68 4047
34. Sakai S and K D Jordan 1986 Chem. Phys. Lett. 130 103
35. Mallard W G and P J Linstrom 1998 NIST Standard Reference Database No.69 (Gaithersburg: MD, National Institute of Standards and Technology) http://webbook.Nist.Gov/