Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH.
J. G. O. Ojwang, R. van Santen, G.J. Kramer, Adri C. T. van Duin, William A. Goddard III
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. ©2008 American Institute of Physics
Group Members
Ojwang, J. G. O., Santen, R. v., Kramer, G., Duin, A. C. T. v., & III, W. A. G. (2008). Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH.. *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 , T.E. Simos, G. Maroulis, G. Psihoyios and C. Psihoyios, Ed. American Institute of Physics,pp.23–27*. https://doi.org/10.1063/1.2997304