• Aqueous electrolytes confined within functionalized silica nanopores 

    Videla, Pablo; Sala Viñas, Jonàs; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, Daniel (2011-09-09)
    Article
    Accés obert
    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
    Accés restringit per política de l'editorial
    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
    Accés restringit per política de l'editorial
    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)
    Projecte Final de Màster Oficial
    Accés obert
    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
    Accés restringit per política de l'editorial
    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
    Accés obert
    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
    Accés restringit per política de l'editorial
    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 ...