Ojwang', J. G. O. and van Santen, Rutger and Kramer, Gert Jan and van Duin, Adri C. T. and Goddard, William A., III (2008) Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH. In: 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. American Institute of Physics Conference Proceedings (1046). American Institute of Physics, Melville, NY, pp. 23-27. ISBN 978-0-7354-0574-5 http://resolver.caltech.edu/CaltechAUTHORS:OJWaipcp08
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Abstract
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.
| Item Type: | Book Section |
|---|---|
| Additional Information: | ©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). |
| Uncontrolled Keywords: | hydrogen economy, ab initio calculations, metastable states, atomic clusters |
| Record Number: | CaltechAUTHORS:OJWaipcp08 |
| Persistent URL: | http://resolver.caltech.edu/CaltechAUTHORS:OJWaipcp08 |
| Usage Policy: | You are granted permission for individual, educational, research and non-commercial reproduction, distribution, display and performance of this work in any format. |
| Metadata Review: | All Records > Caltech Library Services |
| ID Code: | 11800 |
| Collection: | CaltechAUTHORS |
| Deposited By: | Archive Administrator |
| Deposited On: | 29 Sep 2008 16:39 |
| Last Modified: | 29 Sep 2008 16:39 |
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