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Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF

Han, Sang Soo and van Duin, Adri C. T. and Goddard, William A., III and Lee, Hyuck Mo (2005) Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF. Journal of Physical Chemistry A, 109 (20). pp. 4575-4582. ISSN 1089-5639. doi:10.1021/jp051450m. https://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138

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Abstract

To make a practical molecular dynamics (MD) simulation of the large-scale reactive chemical systems of Li−H and Li−C, we have optimized parameters of the reactive force field (ReaxFF) for these systems. The parameters for this force field were obtained from fitting to the results of density functional theory (DFT) calculations on the structures and energy barriers for a number of Li−H and Li−C molecules, including Li_2, LiH, Li_2H_2, H_3C−Li, H_3C−H_2C−Li, H_2C═C−LiH, HC⋮CLi, H_6C_5−Li, and Li_2C_2, and to the equations of state and lattice parameters for condensed phases of Li. The accuracy of the developed ReaxFF was also tested by comparison to the dissociation energies of lithium−benzene sandwich compounds and the collision behavior of lithium atoms with a C_(60) buckyball.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp051450mDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp051450mPublisherArticle
ORCID:
AuthorORCID
Han, Sang Soo0000-0002-7925-8105
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Lee, Hyuck Mo0000-0003-4556-6692
Additional Information:© 2005 American Chemical Society. Received 21 March 2005. Published online 3 May 2005. Published in print 1 May 2005. This research was supported by a grant (code no. 04K1501-02210) from the Center for Nanostructured Materials Technology under 21st Century Frontier R&D Programs of the Ministry of Science and Technology, Korea.
Funders:
Funding AgencyGrant Number
Ministry of Science and Technology (Korea)04K1501-02210
Issue or Number:20
DOI:10.1021/jp051450m
Record Number:CaltechAUTHORS:20170606-095653138
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170606-095653138
Official Citation:Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF Sang Soo Han, Adri C. T. van Duin, William A. Goddard III, and Hyuck Mo Lee The Journal of Physical Chemistry A 2005 109 (20), 4575-4582 DOI: 10.1021/jp051450m
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77962
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:06 Jun 2017 18:15
Last Modified:15 Nov 2021 17:35

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