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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Envíos recientes

  • Lepton flavor changing Higgs decays in the littlest Higgs model with T-parity 

    del Aguila Jiménez, Francisco; Ametller Congost, Lluís; Illana, José Ignacio; Santiago, Jose; Talavera, Pere; Vega-Morales, Roberto (2017-08-08)
    Artículo
    Acceso abierto
    We calculate loop induced lepton flavor violating Higgs decays in the Littlest Higgs model with T-parity. We find that a finite amplitude is obtained only when all contributions from the T-odd lepton sector are included. ...
  • Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water 

    Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira; Samios, Jannis (2017-12-01)
    Artículo
    Acceso restringido por política de la editorial
    The contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. ...
  • Optical lattices as a tool to study defect-induced superfluidity 

    Astrakharchik, Grigori; Krutitsky, K.V.; Lewenstein, Maciej; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi (AMER PHYSICAL SOC, 2017-09-05)
    Artículo
    Acceso abierto
    We study the superfluid response, the energetic and structural properties of a one-dimensional ultracold Bose gas in an optical lattice of arbitrary strength. We use the Bose-Fermi mapping in the limit of infinitely large ...
  • Thermodynamic behavior of a one-dimensional Bose gas at low temperature 

    de Rosi, Giulia; Astrakharchik, Grigori; Stringari, Sandro (AMER PHYSICAL SOC, 2017-07-11)
    Artículo
    Acceso abierto
    We show that the chemical potential of a one-dimensional (1D) interacting Bose gas exhibits a nonmonotonic temperature dependence which is peculiar of superfluids. The effect is a direct consequence of the phononic nature ...
  • Simulation and understanding of atomic and molecular quantum crystals 

    Cazorla, Claudio; Boronat Medico, Jordi (2017-08-03)
    Artículo
    Acceso abierto
    Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent ...
  • Translational versus rotational energy flow in water solvation dynamics 

    Rey Oriol, Rosendo; Hynes, James T. (2017-09-01)
    Artículo
    Acceso restringido por política de la editorial
    Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration ...
  • Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile 

    Rodriguez, Javier; Elola, M. Dolores; Martí Rabassa, Jordi; Laria, Daniel (2017-06-21)
    Artículo
    Acceso restringido por política de la 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 ...
  • Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan 

    Martí Rabassa, Jordi; Lu, Huixia (Elsevier, 2017-06-09)
    Artículo
    Acceso abierto
    Microscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently ...
  • Scale-free networks emerging from multifractal time series 

    Budroni, Marcello A.; Baronchelli, Andrea; Pastor Satorras, Romualdo (American Chemical Society (ACS), 2017-05-16)
    Artículo
    Acceso abierto
    Methods connecting dynamical systems and graph theory have attracted increasing interest in the past few years, with applications ranging from a detailed comparison of different kinds of dynamics to the characterization ...
  • Effect of nickel on point defects diffusion in Fe – Ni alloys 

    Anento Moreno, Napoleón; Serra Tort, Ana María; Osetsky, Yuri (2017-06)
    Artículo
    Acceso restringido por política de la editorial
    Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the ...

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