AVS 57th International Symposium & Exhibition
    Tribology Focus Topic Thursday Sessions
       Session TR-ThP

Paper TR-ThP4
A Reactive, Fluctuating-Charge Potential for Carbon, Hydrogen, and Oxygen

Thursday, October 21, 2010, 6:00 pm, Room Southwest Exhibit Hall

Session: Tribology Focus Session Poster Session
Presenter: M.T. Knippenberg, United States Naval Academy
Authors: M.T. Knippenberg, United States Naval Academy
P.T. Mikulski, United States Naval Academy
J.A. Harrison, United States Naval Academy
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A classical bond-order potential energy function that incorporates fluctuating charges and reactions for carbon-, hydrogen-, and oxygen-containing molecules is presented. The model treats atomic charges as separate degrees of freedom that can be integrated over the course of the simulation, with charge fluctuations arising from the difference in electronegativity in bonds between atoms. Using the bond order that is already calculated, fluctuating charges are equilibrated during the course of the simulation. To test the validity of the potential, the dipole moments of oxygen-containing molecules are examined. Additional tests compare surface energies and structure of oxygen-containing diamond films.