Modeling of hydrogen storage materials: A reactive force field for NaH

J. G.O. Ojwang', Rutger Van Santen, Gert Jan Kramer, Adri C.T. Van Duin, William A. Goddard

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations

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.

Original languageEnglish (US)
Title of host publicationSelected 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
Pages23-27
Number of pages5
DOIs
StatePublished - Oct 22 2008
EventInternational Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
Duration: Sep 25 2007Sep 30 2007

Publication series

NameAIP Conference Proceedings
Volume1046
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2007 and International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
CountryGreece
CityCorfu
Period9/25/079/30/07

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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    Ojwang', J. G. O., Van Santen, R., Kramer, G. J., Van Duin, A. C. T., & Goddard, W. A. (2008). Modeling of hydrogen storage materials: A reactive force field for NaH. In 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 (pp. 23-27). (AIP Conference Proceedings; Vol. 1046). https://doi.org/10.1063/1.2997304