@inproceedings{b943c41a24c84ac4b75ada1b3ca5cebc,
title = "Modeling of hydrogen storage materials: A reactive force field for NaH",
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.",
keywords = "Abstraction, Cluster, Desorption, Hydrogen storage, Metastable state, Reactive force field",
author = "Ojwang', \{J. G.O.\} and \{Van Santen\}, Rutger and Kramer, \{Gert Jan\} and \{Van Duin\}, \{Adri C.T.\} and Goddard, \{William A.\}",
year = "2008",
month = oct,
day = "22",
doi = "10.1063/1.2997304",
language = "English",
isbn = "9780735405745",
series = "AIP Conference Proceedings",
pages = "23--27",
booktitle = "Selected Papers from ICNAAM 2007 and ICCMSE 2007 - Special Presentations Int. Conf. Numerical Analysis and Applied Mathematics 2007 and Int. Conf. Computational Methods in Science and Engineering 2007",
note = "International Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 ; Conference date: 25-09-2007 Through 30-09-2007",
}