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

  • Solvation dynamics in liquid water: III: energy fluxes and structural changes 

    Rey Oriol, Rosendo; Hynes, James T. (2017-02-16)
    Article
    Accés restringit per política de l'editorial
    In previous installments it has been shown how a detailed analysis of energy fluxes induced by electronic excitation of a solute can provide a quantitative understanding of the dominant molecular energy flow channels ...
  • Structure of halo and quasi-halo helium–helium–alkali trimers 

    Stipanovic, P.; Vranješ Markic, Leandra; Boronat Medico, Jordi (2017-05-01)
    Article
    Accés restringit per política de l'editorial
    We report a diffusion Monte Carlo study of A4He2 and A4He3He trimers’ structural properties, were A is one of the alkali atoms 6,7Li, 23Na, 39K, 85Rb or 133Cs. Some of them are in a pure halo state, characterized by large ...
  • Two-dimensional domain structures in Lithium Niobate via domain inversion with ultrafast light 

    Chen, Xin; Karpinski, Pawel; Shvedov, Vladlen; Wang, Bingxia; Trull Silvestre, José Francisco; Cojocaru, Crina; Boes, A.; Mitchell, A.; Krolikowski, Wieslaw; Sheng, Yan (2016)
    Article
    Accés obert
    Periodic inversion of ferroelectric domains is realized in a lithium niobate crystal by focused femtosecond near-infrared laser beam. One and two-dimensional domain patterns are fabricated. Quasi-phase matched frequency ...
  • Droplets of trapped quantum dipolar bosons 

    Macia Rey, Adrián; Sánchez Baena, Juan; Boronat Medico, Jordi; Mazzanti Castrillejo, Fernando Pablo (2016-11-10)
    Article
    Accés obert
    Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact path integral ground-state Monte Carlo method. By adding a repulsive two-body potential, we find a ...
  • Gapped spectrum in pair-superfluid bosons 

    Astrakharchik, Grigori; Zillich, Robert E.; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi (2016-12-22)
    Article
    Accés obert
    We study the ground state of a bilayer system of dipolar bosons with dipoles oriented by an external field perpendicularly to the two parallel planes. By decreasing the interlayer distance, for a fixed value of the strength ...
  • Structure and dynamics of water at carbon-based interfaces 

    Martí Rabassa, Jordi; Calero, Carles; Franzese, Giancarlo (2017-03-21)
    Article
    Accés obert
    Water structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including ...
  • Topological structure and the H index in complex networks 

    Pastor Satorras, Romualdo; Castellano, Claudio (2017-02-03)
    Article
    Accés obert
    The generalized H(n) Hirsch index of order n has been recently introduced and shown to interpolate between the degree and the K-core centrality in networks. We provide a detailed analytic characterization of the properties ...
  • One-dimensional multicomponent Fermi gas in a trap: quantum Monte Carlo study 

    Matveeva, N.; Astrakharchik, Grigori (2016-06-22)
    Article
    Accés obert
    A one-dimensional world is very unusual as there is an interplay between quantum statistics and geometry, and a strong short-range repulsion between atoms mimics Fermi exclusion principle, fermionizing the system. Instead, ...
  • Maxwell equations in the Debye potential formalism 

    Fayos Vallés, Francisco; Llanta Salleras, Estanislao; Llosa, J (1985-02-01)
    Article
    Accés obert
    The authors propose a method for computing the electromagnetic test-field created by a given distribution of charges and currents using the Debye potential formalism in curved space-times. This framework has been applied ...
  • Luttinger parameter of quasi-one-dimensional para- H2 

    Ferré Porta, Guillem; Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (2017-02-06)
    Article
    Accés obert
    We have studied the ground-state properties of para-hydrogen in one dimension and in quasi-one-dimensional configurations using the path-integral ground-state Monte Carlo method. This method produces zero-temperature exact ...

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