11800 10 archive 1 disk0/00/01/18/00 2008-09-29 23:39:38 2008-09-29 23:39:38 2008-09-29 23:39:38 book_section show 0 Ojwang' J. G. O. Ojwang'-J-G-O van Santen Rutger van-Santen-R Kramer Gert Jan Kramer-G-J van Duin Adri C. T. van-Duin-A-C-T Goddard William A., III Goddard-W-A-III pub cls public hydrogen economy, ab initio calculations, metastable states, atomic clusters ©2008 American Institute of Physics. This work is part of the research programs of Advanced Chemical Technologies for Sustainability (ACTS), which is funded by Nederlandse Organisatie voor Wetenschappelijk Onderzoek(NWO). Parameterization of a reactive force field for NaH is done using ab initio derived data. The parameterized force field(ReaxFFNaH) is used to study the dynamics governing hydrogen desorption in NaH. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by the parameterized force field. To gain more insight into the mechanism governing structural transformation of NaH during thermal decomposition a heating run in a molecular dynamics simulation is done. The result shows that a clear signature of hydrogen desorption is the fall in potential energy surface during heating. 2008-09-17 published American Institute of Physics Conference Proceedings 1046 American Institute of Physics Melville, NY 23-27 CaltechAUTHORS:OJWaipcp08 TRUE 978-0-7354-0574-5 Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering Simos Theodore E. Maroulis George Psihoyios George Tsitouras Ch. http://resolver.caltech.edu/CaltechAUTHORS:OJWaipcp08 http://dx.doi.org/10.1063/1.2997304 doi http://link.aip.org/link/?APCPCS/1046/23/1 pub 1. B. Bogdanovic and M. Schwickardi. J. Alloys and Cmpds, 253, 1997. 2. A. Strachan, A. C. van Duin, D. Chakraborty, S. Dasgupta, and W. A. Goddard. Phys. Rev. Lett., 91(9):098301-+, 2003. 3. A. C. T. van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu, and W. Goddard III. J. Phys. Chem. A, 107:3803, 2003. 4. Q. Zhang, T. Çağin, A. C. T. van Duin, W. A. Goddard, Y. Qi, and L. G. Hector. Phys. Rev. B, 69(4):045423-+, 2004. 5. A. C. T. van Duin, S. Dasgupta, F. Lorant, and W. Goddard III. J. Phys. Chem. A, 105:9396, 2001. 6. Sam Cheung, Wei-Qiao Deng, A. C. T. van Duin, and W. Goddard III. J. Phys. Chem. A, 109:851-859, 2005. 7. J. Tersoff. Phys. Rev, 61:2879, 1988. 8. D. W. Brenner. Phys. Rev B, 42:9458-9471, 1990. 9. M. Z. Bazant and E. Kaxiras. Phys. Rev Lett., 11:4310-313, 1996. 10. W. J. Mortier, S. K. Ghosh, and S. J. Shankar. J. Am. Chem. Soc, 120:2641, 1998. 11. G. Kresse and J. FurthmuUer. Phys. Rev B, 54:11169-11186, 1996. 12. P. E. Blochl. Phys. Rev B, 50:17953-17979, 1994. 13. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais. Phys. Rev B, 46:6671-6687, 1992. 14. J. R Perdew, K. Burke, and Y. Wang. Phys. Rev B, 54:16533-16539, 1996. 15. J. R Perdew, K. Burke, and M. Ernzerhof. Phys. Rev. Lett., 77:3865-3868, 1996. 16. R. Dovesi, M. Causa', R. Orlando, C. Roetti, and V. R. Saunders. J. Chem. Phys., 92:7402-7411, 1990. 17. H. J. C. Berendsen, J. P. M. Postma, W F. van Gunsteren, A. Dinola, and J. R. Haak. J. Chem. Phys., 81:3684-3690, 1984. You are granted permission for individual, educational, research and non-commercial reproduction, distribution, display and performance of this work in any format. Netherlands Organization for Scientific Research (NWO) CaltechAUTHORS 12298 3 11800 1 application/pdf en public other

OJWaipcp08.pdf

published OJWaipcp08.pdf 3323015 http://authors.library.caltech.edu/11800/1/OJWaipcp08.pdf