• 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 ...
  • Excess protons in mesoscopic water-acetone nanoclusters 

    Semino, Rocío; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira; Laria, Daniel (2012-11-19)
    Article
    Accés obert
    We carried out molecular dynamics simulation experiments to examine equilibrium and dynamical characteristics of the solvation of excess protons in mesoscopic, [m:n] binary polar clusters comprising m = 50 water molecules ...
  • Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile 

    Rodriguez, Javier; Elola, M. Dolores; Martí Rabassa, Jordi; Laria, Daniel (2017-06-21)
    Article
    Accés restringit per política de l'editorial
    We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene ...