Graduate Research and Discovery Symposium (GRADS)

Title

Predicting The Reaction Dynamics And The Kinetics Of Fullerene Collisions Using Molecular Dynamics And Density Functional Tight Binding Methods

Advisor

Steve J. Stuart

Document Type

Poster

Department

Chemistry

Publication Date

Spring 2013

Abstract

Fullerene Collisions have been studied experimentally and computationally since 1996 by Campbell et al. The reaction cross sections were calculated by colliding a positively charged fullerene ion beam with neutral fullerene vapor for collision energies 50 eV-300 eV. In these studies, achieving the experimental reaction protocol by using an accurate computational method is the major challenge. A density functional based tight binding method(DFTB) and a classical molecular dynamics method using the Adaptive Intermolecular Reactive Empirical Bond Order potential(AIREBO) were used in this study to model the possibilities of the experimental reaction channel and to include the quantum mechanical degrees of freedom. For collision energies beyond the barrier the fusion reaction cross section increases with collision energy to a maximum value at around 100 eV and then decreases at higher energies. AIREBO results agree with experimental results qualitatively and DFTB results agree with experimental results quantitatively. In order to understand the dynamics and kinetics of the reaction at the experimental time scale, a simple Arrhenius based model was used to extrapolate the dynamics. Poor estimations after the extrapolation indicated the essential of a more sophisticated model for the analysis.

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