• A comparative molecular dynamics study of sulfuric and methanesulfonic acids 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2016-12-01)
      Article
      Accés obert
      The molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, ...
    • Crystalline structures and structural transitions of copolyamides derived from 1,4-diaminobutane and different ratios of glutaric and azelaic acids 

      Olmo Osuna, Cristian; Casas Becerra, María Teresa; Martínez Guil, Juan Carlos; Franco García, María Lourdes; Puiggalí Bellalta, Jordi (Multidisciplinary Digital Publishing Institute (MDPI), 2019-04-01)
      Article
      Accés obert
      Copolyamides derived from even 1,4-butanediamine and different mixtures of odd dicarboxylic acids with a great difference in the number of methylene groups (i.e., glutaric and azelaic acids with 3 and 7 groups, respectively) ...
    • Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water 

      Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira (2010-02)
      Article
      Accés obert
      Molecular dynamics simulations have been performed in a wide range of densities along a near critical isotherm of supercritical water in order to reveal the interconnection between the local hydrogen bonding (HB) network ...
    • Reversible changes induced by temperature in the spherulitic birefringence of nylon 6 9 

      Murase Fernández, Sara Keiko; Casas, Maria Teresa; Martinez, Juan Carlos; Estrany Coda, Francesc; Franco García, María Lourdes; Puiggalí Bellalta, Jordi (Elsevier, 2015-10-12)
      Article
      Accés obert
      Spherulitic morphologies of nylon 6 9 as an example of an even-odd nylon were studied by optical microscopy. A well-defined dependence on crystallization temperature was found. In particular, positively birefringent ...
    • Visual analysis of protein-ligand interactions 

      Vázquez Alcocer, Pere Pau; Hermosilla Casajús, Pedro; Guallar, Víctor; Estrada, Jorge; Vinacua Pla, Álvaro (2018-06)
      Article
      Accés obert
      The analysis of protein-ligand interactions is complex because of the many factors at play. Most current methods for visual analysis provide this information in the form of simple 2D plots, which, besides being quite space ...
    • Water-water and ion-water hydrogen bonding in sulfuric acid solutions 

      Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2019-11-01)
      Article
      Accés obert
      Molecular dynamics simulations of sulfuric acid solutions at room temperature and at concentrations up to 40¿wt% have been performed. The dissociation of the acid in water has been implicitly taken into account by assuming ...