Browsing by Subject "Molecular-dynamics simulations"

Now showing items 1-4 of 4

    • Bending energy of 2D materials: graphene, MoS2 and imogolite 
      Gonzalez, Rafael I.; Valencia, F.; Rogan Castillo, José; Valdivia Hepp, Juan; Sofo, Jorge; Kiwi Tichauer, Miguel; Muñoz, Francisco (Royal Soc Chemistry, 2018)
      The bending process of 2D materials, subject to an external force, is investigated, and applied to graphene, molybdenum disulphide (MoS2), and imogolite. For graphene we obtained 3.43 eV angstrom(2) per atom for the bending ...
    • Hydrogen Storage in Palladium Hollow Nanoparticles 
      Valencia, Felipe; González, Rafael I.; Tramontina, Diego; Rogan Castillo, José; Valdivia Hepp, Juan; Kiwi Tichauer, Miguel; Bringa, Eduardo (American Chemical Society, 2016-10-20)
      The potential and properties of palladium hollow nano particles (hNPs) as a possible H storage material are explored by means of classical molecular dynamics (MD) simulations. First, we study the stability of pure Pd hNPs ...
    • Insertion and expulsion mechanism of an amphiphile in a membrane mimetic 
      Ruiz Fernandez., A. R. (Amer Chemical SOC, 2018)
      A theoretical study, validated with experimental data, on the mechanism of insertion/expulsion of an amphiphile from its aggregate is presented. Using molecular dynamics (MD), the equilibrium of tetradecyltrimethylammonium ...
    • L-DOPA modulates the kinetics but not the thermodynamic equilibrium of TTA+ amphiphiles forming lyotropic ... 
      Ruiz Fernández, Álvaro R.; Villanelo, Felipe; Gutiérrez Maldonado, Sebastián E.; Pareja Barrueto, Claudia; Weiss López, Boris E.; Pérez Acle, Tomás (Royal Society of Chemistry, 2020)
      Lyotropic liquid crystals (LLCs) are mixtures of amphiphile molecules usually studied as mimetic of biological membrane. The equilibrium dynamics of tetradecyltrimethyl ammonium cation (TTA(+)) molecules forming nematic ...