L'objectiu general de les activitats investigadores del Grup és l'estudi de les propietats microscòpiques de líquids i sòlids mitjançant la simulació per ordinador. Aquesta metodologia permet aprofundir en la comprensió dels fonaments de les propietats de la matèria al nivell atòmic. Utilitzem la dinàmica molecular i tècniques de Montecarlo. Les línies de treball actualment en curs es poden agrupar de la manera següent: Dissolucions iòniques: efectes del dissolvent sobre les interaccions entre ions i en els processos de bescanvi iònic. Dinàmica de solvatació. Electròlits, biomolècules en dissolució. Líquids iònics: sals foses. Factors d'estructura. Propietats de transport no electrònic. Influència de la polaritzabilitat induïda dels ions. Líquids moleculars: aigua, alcohols, amides... Influència dels ponts d'hidrogen en l'estructura i les propietats dinàmiques. Polímers. Aigua i alcohols en condicions extremes. Aigua confinada. Compostos organoclorats en fase líquida. Simulació semiquàntica de líquids moleculars. Líquids quàntics: estudi de líquids, gasos i sòlids quàntics a molt baixa temperatura mitjançant mètodes de Montecarlo quàntics. Hidrogen, heli i gasos alcalins en estat condensat de Bose-Einstein. Sistemes homogenis (en tres o menys dimensions) i sistemes inhomogenis (capes, gotes).

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Recent Submissions

  • The structure of liquid water beyond the first hydration shell 

    Henao Aristizábal, Andrés; Busch, Sebastian; Guàrdia Manuel, Elvira; Tamarit Mur, José Luis; Pardo Soto, Luis Carlos (2016-06-22)
    Article
    Restricted access - publisher's policy
    To date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances ...
  • Br diffusion in molten NaBr explored by coherent quasielastic neutron scattering 

    Demmel, F; Alcaraz Sendra, Olga; Trullàs Simó, Joaquim (AMER PHYSICAL SOC, 2016-04-12)
    Article
    Open Access
    Molten sodium bromide has been investigated by quasielastic neutron scattering focusing on the wave vector range around the first structure factor peak. The linewidth of the scattering function shows a narrowing around the ...
  • One dimensional H-1, H-2 and H-3 

    Vidal, A.J.; Astrakharchik, Grigori; Vranješ Markic, Leandra; Boronat, J. (2016-05-26)
    Article
    Open Access
    The ground-state properties of one-dimensional electron-spin-polarized hydrogen H-1, deuterium H-2, and tritium 3 Hare obtained by means of quantum Monte Carlo methods. The equations of state of the three isotopes are ...
  • Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels 

    Tahat, Amani; Martí Rabassa, Jordi (2016-05-17)
    Article
    Restricted access - publisher's policy
    Microscopic characteristics of an aqueous excess proton in a wide range of thermodynamic states, from low density amorphous ices (down to 100 K) to high temperature liquids under the critical point (up to 600 K), placed ...
  • Pair interactions among ternary DPPC/POPC/cholesterol mixtures in liquid-ordered and liquid-disordered phases 

    Yang, Jing; Martí Rabassa, Jordi; Calero Borrallo, Carles (2016-04-12)
    Article
    Restricted access - publisher's policy
    Saturated phospholipids, unsaturated phospholipids, and cholesterol are essential components of cell membranes, making the understanding of their mutual interactions of great significance. We have performed microsecond ...
  • Collective versus hub activation of epidemic phases on networks 

    Ferreira, Silvio C.; Salvador, Renan; Pastor Satorras, Romualdo (AMER PHYSICAL SOC, 2016-03-14)
    Article
    Restricted access - publisher's policy
    We consider a general criterion to discern the nature of the threshold in epidemic models on scale-free (SF) networks. Comparing the epidemic lifespan of the nodes with largest degrees with the infection time between them, ...
  • Liquid and solid phases of He-3 on graphite 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2016-04-04)
    Article
    Open Access
    Recent heat-capacity experiments show quite unambiguously the existence of a liquid He-3 phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in nature. Previous ...
  • Dynamic structure factor of liquid He 4 across the normal-superfluid transition 

    Ferré Porta, Guillem; Boronat Medico, Jordi (2016-03-08)
    Article
    Open Access
    We have carried out a microscopic study of the dynamic structure factor of liquid He4 across the normal-superfluid transition temperature using the path integral Monte Carlo method. The ill-posed problem of the inverse ...
  • Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution 

    Yang, Jing; Bonomi, Massimiliano; Calero Borrallo, Carles; Martí Rabassa, Jordi (2016-03-02)
    Article
    Restricted access - publisher's policy
    Exploring the free energy landscapes of metal cations on phospholipid membrane surfaces is important for the understanding of chemical and biological processes in cellular environments. Using metadynamics simulations we ...
  • The role of nickel in radiation damage of ferritic alloys 

    Osetsky, Yuri; Anento Moreno, Napoleón; Serra Tort, Ana María; Terentyev, Dimitry (2015-02-01)
    Article
    Restricted access - publisher's policy
    According to modern theory, damage evolution under neutron irradiation depends on the fraction of self-interstitial atoms (SIAs) produced in the form of one-dimensional glissile clusters. These clusters, having a low ...

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