title: Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH creator: Ojwang', J. G. O. creator: van Santen, Rutger creator: Kramer, Gert Jan creator: van Duin, Adri C. T. creator: Goddard, William A., III subject: Caltech Library Services description: 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. publisher: American Institute of Physics contributor: Simos, Theodore E. contributor: Maroulis, George contributor: Psihoyios, George contributor: Tsitouras, Ch. date: 2008-09-17 type: Book Section type: PeerReviewed format: application/pdf identifier: http://authors.library.caltech.edu/11800/1/OJWaipcp08.pdf relation: http://resolver.caltech.edu/CaltechAUTHORS:OJWaipcp08 identifier: 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 relation: http://authors.library.caltech.edu/11800/