TY  - CHAP
CY  - Melville, NY
ID  - caltechauthors11800
UR  - http://resolver.caltech.edu/CaltechAUTHORS:OJWaipcp08
A1  - Ojwang', J. G. O.
A1  - van Santen, Rutger
A1  - Kramer, Gert Jan
A1  - van Duin, Adri C. T.
A1  - Goddard, William A., III
N2  - 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.
ED  - Simos, Theodore E.
ED  - Maroulis, George
ED  - Psihoyios, George
ED  - Tsitouras, Ch.
TI  - Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH
AV  - public
EP  - 27
N1  - ©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).
Y1  - 2008/09/17/
PB  - American Institute of Physics
KW  - hydrogen economy
KW  -  ab initio calculations
KW  -  metastable states
KW  -  atomic clusters
T3  - American Institute of Physics Conference Proceedings
SN  - 978-0-7354-0574-5
SP  - 23
T2  - 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
ER  -