Exploració per altres contribucions "Guàrdia Manuel, Elvira"

Ara es mostren els items 1-4 de 4

    • Caracterització de la interacció ió-grafè en una solució aquosa mitjançant simulació de dinàmica molecular 

      Marchena Angos, Miquel (Universitat Politècnica de Catalunya, 2015-07-01)
      Treball Final de Grau
      Accés obert
      A proper description of ions at aqueous interfaces is a fundamental problem which has been thoroughly studied both theoretically and experimentally for a long time. The interaction of ions with interfaces plays an important ...

    • Force fields parametrization of lon-water interactions from density funcional theory based molecular dynamic simulations 

      Calvo Minguillón, Ausias March (Universitat Politècnica de Catalunya, 2021-07-09)
      Tesi
      Accés obert
      The underlying topic of this thesis is the study of the application of the Force Matching (FM) algorithm to parameterize ion-water Force Fields using ab-initio simulations as reference. In order to do so three different ...

    • Local ordering and dynamics of plastic crystals 

      Henao Aristizábal, Andrés (Universitat Politècnica de Catalunya, 2016-09-23)
      Tesi
      Accés obert
      Many materials of scientific interest show a disordered phase, with their molecules presenting positional disorder, orientational disorder or both. Processes of interest to life also occur in these kind of phases as it is ...

    • Structural study of C2Cl6 by molecular dynamics 

      Henao Aristizábal, Andrés (Universitat Politècnica de Catalunya, 2011-09-22)
      Projecte Final de Màster Oficial
      Accés obert
      English: A Molecular Dynamics study of hexachloroethane C2Cl6 was done in order to study the structure at different temperatures, varying from 300K to 480K. The system at 480K showed a liquid phase, as reported in the ...