Liu, Bin and Lusk, Mark T. and Ely, James F. and van Duin, Adri C. T. and Goddard, William A., III (2008) Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111). Molecular Simulation , 34 (10-15). pp. 967-972. ISSN 0892-7022 http://resolver.caltech.edu/CaltechAUTHORS:20100812-135423652
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The dissociation of small hydrocarbon molecules on Ni(111) surfaces is investigated using the Materials Studio® density functional theory code DMol^3. The energetic barriers for these dissociations were obtained via linear/quadratic synchronous transit analysis. This kinetics information comprises a first principles database for hydrocarbon surface chemistry. The set was used to fit a new reactive molecular dynamics force field which was subsequently applied to consider the rate of finite temperature methane dissociation on Ni(111). In addition, the force field was used to estimate the degree of its transferability to hydrocarbons that are distinct from but structurally similar to those used to generate it.
|Additional Information:||© 2008 Taylor & Francis. Received 31 January 2008; final version received 3 May 2008. This work was partially supported by the US Department of Energy, Office of Science. Grant DE-ER9542165.|
|Subject Keywords:||density functional theory; DMol3; hydrocarbons; dissociation rate; ReaxFF; molecular dynamics|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||13 Aug 2010 16:39|
|Last Modified:||26 Dec 2012 12:19|
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