Dr. Mustafa Kucukkal
The Adaptive Interactive Empirical Bond Order Potential (AIREBO), a reactive MD potential, was entirely reparameterized to incorporate F atoms. The empirical parameters are fitted to properties obtained by experiments or high-level quantum mechanical calculations. In addition, the AIREBO was made fully polarizable, i.e. the charges change depending on the change in their environment.
Cross junction of two single wall carbon nanotubes (SWCNTs) placed on an imaginary Lennard-Jones surface perpendicular to each other was bombarded by Ar atoms. The successive bombardments were performed through MD using the AIREBO potential. The optimum experimental conditions such as CNT types, annealing time and temperature and impact energy of Ar atom.
2. Kucukkal MU, Stuart SJ, “Reparameterization and Fully Polarizable Model of AIREBO to Incorporate F Atom”, (In Preparation)
3. Kantcheva M, Kucukkal MU “Identification, Stability, and Reactivity of NOx Species Adsorbed on Titania-Supported Manganese Catalysts” J. Catal. 204 (2001) 479-494.
4. Kantcheva M, Kucukkal MU, Suzer S, “Spectroscopic Investigation of Species Arising from CO Chemisorption on Titania-Supported Manganese” J. Catal. 190 (2000) 144-156.
1. Presenter, South East American Chemical Society Meeting (SERMACS), Nashville, TN, October 2014
2. Participant, Multiscale Theory and Simulation Workshop (Coarse graining, QM/MM Protein Design, Advanced Sampling), University of Chicago, June 2013
4. Presenter, Modeling Advanced Materials, Systems Biology and Alternative Energy Sources Workshop, Knoxville, TN, October 2011
5. Participant, OTEI Workshop: For Graduate Students: Finding Research Funding Opportunities Tailored to Your Needs, Clemson, SC, March 2011
6. Presenter, Southeast Theoretical Chemistry Association (SETCA) Conference, Columbia, SC, May 2010
7. Participant, Modeling of Ion Channels Workshop, University of Pittsburgh, 2004
8. Presenter, 4th European Congress on Catalysis Catalysis and Chemical Technologies for a Sustainable Future, Rimini, Italy, 1999