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).

Pàgina web del grup de recerca

Enviaments recents

  • Bose polarons in ultracold atoms in one dimension: beyond the Fröhlich paradigm 

    Grusdt, Fabian; Astrakharchik, Grigori; Demler, Eugene (2017-10-25)
    Article
    Accés obert
    Mobile impurity atoms immersed in Bose–Einstein condensates provide a new platform for exploring Bose polarons. Recent experimental advances in the field of ultracold atoms make it possible to realize such systems with ...
  • Relating topological determinants of complex networks to their spectral properties: structural and dynamical effects 

    Castellano, Claudio; Pastor Satorras, Romualdo (2017-10-27)
    Article
    Accés obert
    The largest eigenvalue of a network’s adjacency matrix and its associated principal eigenvector are key elements for determining the topological structure and the properties of dynamical processes mediated by it. We present ...
  • Edge dislocations as sinks for sub-nanometric radiation induced defects in a-iron 

    Anento Moreno, Napoleón; Malerba, L.; Serra Tort, Ana María (Elsevier, 2018-01)
    Article
    Accés restringit per política de l'editorial
    The role of edge dislocations as sinks for small radiation induced defects in bcc-Fe is investigated by means of atomistic computer simulation. In this work we investigate by Molecular Statics (T = 0K) the interaction ...
  • Free-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes 

    Martí Rabassa, Jordi (2017-10-23)
    Article
    Accés restringit per política de l'editorial
    Free energy surfaces associated to the adsorption of metal cations ((Formula presented.), (Formula presented.), (Formula presented.), and (Formula presented.)) in biological environments have been computed by metadynamics ...
  • Composite boson description of a low-density gas of excitons 

    Golomedov, A. E.; Lozovik, Yu. E.; Astrakharchik, Grigori; Boronat Medico, Jordi (2017-10-13)
    Article
    Accés restringit per política de l'editorial
    Ground-state properties of a fermionic Coulomb gas are calculated using the fixed-node diffusion Monte Carlo method. The validity of the composite boson description is tested for different densities. We extract the ...
  • Grain boundary mediated plasticity: the role of grain boundary atomic structure and thermal activation 

    Terentyev, Dimitry; Bakaev, A.; Serra Tort, Ana María; Pavia, F.; Baker, K. L.; Anento Moreno, Napoleón (2018-03)
    Article
    Accés restringit per política de l'editorial
    The interaction of dislocation pile-ups with several tilt grain boundaries (GB) is studied in copper by using a hybrid continuum-atomistic approach. The effects of temperature, pile-up intensity and GB structure on absorption ...
  • 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)
    Article
    Accés obert
    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)
    Article
    Accés restringit per política de l'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)
    Article
    Accés obert
    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)
    Article
    Accés obert
    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)
    Article
    Accés obert
    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)
    Article
    Accés restringit per política de l'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 ...

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