Goli Samimia,b, Laurent Ozbunb, Michael E. Johnsonc, Samuel C. Mokc and Michael J. Birrerb Cancer Prevention Fellowship Program, National Cancer Institute, Bethesda, MD 20892, USA Cell and Cancer Biology Branch, Center for Cancer Research, National Cancer Institute, Bethesda, MD 20892, USA Laboratory of Gynecologic Oncology, Brigham and Women’s Hospital Harvard Medical School, Boston, MA 02115,...

We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were observed. Overhang structure appears and creates an adsorption site on the backside of the graphene. It is considered that backside adsorption occurs under the t...

The elastic moduli of polymer-carbon nanotube composites are examined by molecular dynamics simulations of a single-walled carbon nanotube embedded in polyethylene. The overall system is modeled with a many-body bond order potential due to Brenner. Alternatively, only the carbon nanotube is modeled with Brenner’s potential and the polyethylene matrix is modeled by a united-atom potential. For t...