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Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH

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. AIP Conference Proceedings. No.1046. American Institute of Physics , Melville, NY, pp. 23-27. ISBN 978-0-7354-0574-5.

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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
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URLURL TypeDescription
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
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).
Funding AgencyGrant Number
Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)UNSPECIFIED
Subject Keywords:hydrogen economy, ab initio calculations, metastable states, atomic clusters
Series Name:AIP Conference Proceedings
Issue or Number:1046
Record Number:CaltechAUTHORS:OJWaipcp08
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11800
Deposited By: Archive Administrator
Deposited On:29 Sep 2008 23:39
Last Modified:08 Nov 2021 22:02

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