Now showing items 1-8 of 8

    • Aqueous electrolytes confined within functionalized silica nanopores 

      Videla, Pablo; Sala Viñas, Jonàs; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, Daniel (2011-09-09)
      Article
      Open Access
      Molecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica nanopores in contact with a “bulk-like” reservoir. Two types of ...
    • Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (American Institute of Physics (AIP), 2010-06-03)
      Article
      Restricted access - publisher's policy
      The study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model ...
    • Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi; Spangberg, Daniel; Masia, Marco (2012-02-02)
      Article
      Restricted access - publisher's policy
      In the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows ...
    • Identificació de xarxes complexes 

      Sala Viñas, Jonàs (Universitat Politècnica de Catalunya, 2007-06-28)
      Master thesis
      Open Access
      A whole spectrum of networks is generated with a quasistatic growth model. N nodes are located in a 2D lattice and a fixed number of links are added between them. Links are created either preferentially with strenght γ or ...
    • Improving the force matching algorithm: Application to a simple point charge flexible model of water 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Masia, Marco (2011-09)
      Article
      Restricted access - publisher's policy
      In the last years the force matching algorithm has appeared to be a promising method for deriving next generation classical force fields. Recently it has been successfully utilized to parameterize new water models based ...
    • Molecular dynamics simulations of supercritical water confined within a carbon-slit pore 

      Martí Rabassa, Jordi; Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Gordillo Bargueño, Maria Carmen (2009-03)
      Article
      Open Access
      We report the results of a series of molecular dynamics simulations of water inside a carbon-slit pore at supercritical conditions. A range of densities corresponding from liquid 0.66 g cm−3 to gas environments 0.08 g ...
    • Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (2012-08-14)
      Article
      Restricted access - publisher's policy
      The underlying mechanisms of specific ion effects on structure and dynamics of aqueous solutions have been long debated. On the other hand, the role of polarization at hydrophobic interfaces when aqueous electrolytes are ...
    • Supercritical water confined in carbon nanochannels 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (11th European Meeting on Supercritical Fluids : reactions, materials and natural products processing, 2008-05-04)
      Part of book or chapter of book
      Restricted access - publisher's policy