Reactive force fields based on quantum mechanics for applications to materials at extreme conditions

AIP Conference Proceedings

Volumn 845 I, Issue , 2006, Pages 581-584

  Van Duin, Adri C T ^a   Zybin, Sergey V ^a   Chenoweth, Kimberley ^a   Zhang, Luzheng ^a   Han, Si Ping ^a   Strachan, Alejandro ^b   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

Detonation; Energetic materials; Molecular dynamics; Nitromethane; Polymers; Reactive force field

Indexed keywords

EID: 33846224810     PISSN: 0094243X     EISSN: 15517616     Source Type: Conference Proceeding    
DOI: 10.1063/1.2263389     Document Type: Conference Paper

References (17)

1. van Duin, A.C.T., Dasgupta, S., Lorant, F., and Goddard III, W.A., J.Phys.Chem. A, 105, 9396 (2001)
2. Strachan, A., van Duin, A.C.T., Chakraborty, D., Dasgupta, S., and Goddard III, W.A., Phys. Rev. Lett., 91, 098301 (2003).
3. Strachan, A., Kober, E.M., van Duin, A.C.T., Oxgaard, J., and Goddard III, W.A., J. Chem. Phys., 122, 054502 (2005).
4. van Duin, A.C.T., Strachan, A., Stewman, S., Zhang, Q., Xu, X., and Goddard III, W.A., J. Phys. Chem. A, 107, 3803 (2003).
5. Valles, E., Sarmoria, C., Villar, M., Lazzari, M., Chiantore, O. Polym. Degrad. Stab. 69, 67 (2000)
6. Grassie, N., Macfarlane, I. G. Eur. Polym. J., 14, 875 (1978).
7. Chenoweth, K., Cheung, S., van Duin, A.C.T., Goddard III, W.A., and Kober, E.M. J. Am. Chem. Soc., 127, 7192 (2005).
8. Zhang, Q., Cagin, T., van Duin, A.C.T., Goddard III, W.A. Qi, Y., and Hector, L., Phys. Rev. B, 69, 045423 (2004).
9. Nielson, K., van Duin, A.C.T., Oxgaard, J., Deng, W., and Goddard III, W.A., J. Phys. Chem. A, 109, 493 (2005).
10. Cheung, S., Deng, W., van Duin, A.C.T., and Goddard III, W.A., J. Phys. Chem. A, 109, 851 (2005).
11. Vashishta et al - Multimillion simulations using the ReaxFF reactive force field. To be published
12. Manaa, M.R., Fried, L.E., and Reed, E.J., J. Comp.-Aid. Design, 10, 75 (2003).
13. Han, S., van Duin, A.C.T., Goddard III, W.A., and Strachan, A., in preparation.
14. Manaa, M.R., Reed, E.J., Fried, L.E., Galli, G., and Gygi, F., J. Chem. Phys., 120, 10146 (2004).
15. Nguyen, M.T., Le, H.T., Hajgato, B., Veszpremi, T. and Lin, M.C., J. Phys. Chem., 107, 4286 (2003).
16. van Duin, A.C.T., Zeiri, Yehuda, Dubnikova, Faina, Kosloff, Ronnie, and Goddard III, W.A. J. Am. Chem. Soc., 127, 11053 (2005).
17. The ReaxFF-program is available for distribution to academic users. For further information please contact ACTvD (duin@wag.caltech.edu) or WAG (wag@wag.caltech.edu).