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ReaxFF_(MgH) Reactive Force Field for Magnesium Hydride Systems

Cheung, Sam and Deng, Wei-Qiao and van Duin, Adri C. T. and Goddard, William A., III (2005) ReaxFF_(MgH) Reactive Force Field for Magnesium Hydride Systems. Journal of Physical Chemistry A, 109 (5). pp. 851-859. ISSN 1089-5639. doi:10.1021/jp0460184.

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We have developed a reactive force field (ReaxFF_(MgH)) for magnesium and magnesium hydride systems. The parameters for this force field were derived from fitting to quantum chemical (QM) data on magnesium clusters and on the equations of states for condensed phases of magnesium metal and magnesium hydride crystal. The force field reproduces the QM-derived cell parameters, density, and the equations of state for various pure Mg and MgH_2 crystal phases as well as and bond dissociation, angle bending, charge distribution, and reaction energy data for small magnesium hydride clusters. To demonstrate one application of ReaxFF_(MgH), we have carried out MD simulations on the hydrogen absorption/desorption process in magnesium hydrides, focusing particularly on the size effect of MgH_2 nanoparticles on H_2 desorption kinetics. Our results show a clear relationship between grain size and heat of formation of MgH_2; as the particle size decreases, the heat of formation increases. Between 0.6 and 2.0 nm, the heat of formation ranges from −16 to −19 kcal/Mg and diverges toward that of the bulk value (−20.00 kcal/Mg) as the particle diameter increases beyond 2 nm. Therefore, it is not surprising to find that Mg nanoparticles formed by ball milling (20−100 nm) do not exhibit any significant change in thermochemical properties.

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van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2005 American Chemical Society. Received 3 September 2004. Published online 13 January 2005. Published in print 1 February 2005.
Issue or Number:5
Record Number:CaltechAUTHORS:20170706-092833922
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Official Citation:ReaxFFMgH Reactive Force Field for Magnesium Hydride Systems Sam Cheung, Wei-Qiao Deng, Adri C. T. van Duin, and William A. Goddard III The Journal of Physical Chemistry A 2005 109 (5), 851-859 DOI: 10.1021/jp0460184
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78799
Deposited By: Ruth Sustaita
Deposited On:06 Jul 2017 22:03
Last Modified:15 Nov 2021 17:43

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