Browsing by Subject "Molecular-dynamics"

Now showing items 1-3 of 3

    • Confinement effects in irradiation of nanocrystalline diamond 
      Valencia, Felipe; Mella, José D.; González, Rafael I.; Kiwi Tichauer, Miguel; Bringa, Eduardo M. (Elsevier, 2015)
      Swift heavy ion irradiation does not generate amorphous tracks in diamond, contrary to what happens in graphite or in diamond-like carbon. Since nanocrystalline diamond is of interest for several technological applications ...
    • Dynamics and orientation of parathion dissolved in a discotic nematic lyomesophase 
      Vera, Alejandra; Ahumada, Hernán; Bahamonde, Victor; Montecinos, Rodrigo; Araya Maturana, Ramiro; Muñoz, Daniel; Weiss López, Boris (CSIRO Publishing, 2008)
      Parathion, an organophosphorous pesticide, presents serious hazards to the environment and health. It inhibits acetylcholinesterase, an enzyme incorporated in the cell membrane. A study on the behaviour of parathion in a ...
    • The stability of hollow nanoparticles and the simulation temperature ramp 
      Reyes, Paula; Valencia, Felipe; Vega, Hector; Ruestes, Carlos; Rogan Castillo, José; Valdivia Hepp, Juan; Kiwi Tichauer, Miguel (Royal SOC. chemistry, 2018-05)
      Hollow nanoparticles (hNPs) are of interest because their large cavities and small thickness give rise to a large surface to volume ratio. However, in general they are not in equilibrium and far from their global energy ...