Modeling of hydrogen Storage materials: a reactive Force field for NaH

J.G.O. Ojwang, R.A. Santen, van, G.J. Kramer, A.C.T. Duin, van, W.A. Goddard III

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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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
Original languageEnglish
Title of host publicationSelected Papers from ICNAAM-2007 AND ICCMSE-2007: 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 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007
PublisherAmerican Institute of Physics
Pages23-27
DOIs
Publication statusPublished - 2008
Eventconference; International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007; 2007-09-25; 2007-09-30 -
Duration: 25 Sep 200730 Sep 2007

Publication series

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

Conference

Conferenceconference; International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007; 2007-09-25; 2007-09-30
Period25/09/0730/09/07
OtherInternational Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007

Fingerprint

field theory (physics)
hydrogen
desorption
heating
parameterization
thermal decomposition
potential energy
charge transfer
signatures
molecular dynamics
physics
simulation

Cite this

Ojwang, J. G. O., Santen, van, R. A., Kramer, G. J., Duin, van, A. C. T., & Goddard III, 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 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 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007 (pp. 23-27). (AIP Conference Proceedings; Vol. 1046). American Institute of Physics. https://doi.org/10.1063/1.2997304
Ojwang, J.G.O. ; Santen, van, R.A. ; Kramer, G.J. ; Duin, van, A.C.T. ; Goddard III, W.A. / Modeling of hydrogen Storage materials: a reactive Force field for NaH. Selected Papers from ICNAAM-2007 AND ICCMSE-2007: 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 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. American Institute of Physics, 2008. pp. 23-27 (AIP Conference Proceedings).
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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. {\circledC}2008 American Institute of Physics",
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Ojwang, JGO, Santen, van, RA, Kramer, GJ, Duin, van, ACT & Goddard III, WA 2008, Modeling of hydrogen Storage materials: a reactive Force field for NaH. in Selected Papers from ICNAAM-2007 AND ICCMSE-2007: 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 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. AIP Conference Proceedings, vol. 1046, American Institute of Physics, pp. 23-27, conference; International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007; 2007-09-25; 2007-09-30, 25/09/07. https://doi.org/10.1063/1.2997304

Modeling of hydrogen Storage materials: a reactive Force field for NaH. / Ojwang, J.G.O.; Santen, van, R.A.; Kramer, G.J.; Duin, van, A.C.T.; Goddard III, W.A.

Selected Papers from ICNAAM-2007 AND ICCMSE-2007: 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 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. American Institute of Physics, 2008. p. 23-27 (AIP Conference Proceedings; Vol. 1046).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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AB - 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

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Ojwang JGO, Santen, van RA, Kramer GJ, Duin, van ACT, Goddard III WA. Modeling of hydrogen Storage materials: a reactive Force field for NaH. In Selected Papers from ICNAAM-2007 AND ICCMSE-2007: 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 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. American Institute of Physics. 2008. p. 23-27. (AIP Conference Proceedings). https://doi.org/10.1063/1.2997304