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

  • 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 ...
  • Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study 

    Skarmoutsos, Ioannis; Masia, Marco; Guàrdia Manuel, Elvira (2016-03-16)
    Article
    Accés restringit per política de l'editorial
    A Car–Parrinello molecular dynamics simulation was performed to investigate the local tetrahedral order, molecular dipole fluctuations and their interrelation with hydrogen bonding in liquid water. Water molecules were ...
  • Solvation dynamics in water: 2. Energy fluxes on excited- and ground-state surfaces 

    Rey Oriol, Rosendo; Hynes, James T. (2016-11-03)
    Article
    Accés restringit per política de l'editorial
    This series’ first installment introduced an approach to solvation dynamics focused on expressing the emission frequency shift (following electronic excitation of, and resulting charge change or redistribution in, a solute) ...
  • Quantum halo states in helium tetramers 

    Stipanovic, P.; Vranješ Markic, Leandra; Boronat Medico, Jordi (2017-01-12)
    Article
    Accés restringit per política de l'editorial
    The universality of quantum halo states enables a comparison of systems from different fields of physics, as demonstrated in two- and three-body clusters. In the present work, we studied weakly bound helium tetramers in ...
  • Ground-state properties of weakly bound helium-alkali trimers 

    Stipanovic, P.; Vranješ Markic, Leandra; Zaric, D.; Boronat Medico, Jordi (2017-01-07)
    Article
    Accés restringit per política de l'editorial
    Weakly bound triatomic molecules consisting of two helium atoms and one alkali metal atom are studied by means of the diffusion Monte Carlo method. We determined the stability of 4He2A, 4He3HeA, and 3He2A, where A is one ...
  • The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model 

    Alcaraz Sendra, Olga; Trullàs Simó, Joaquim; Tahara, Shuta; Kawakita, Yukinobu; Takeda, Shin'ichi (2016-09-07)
    Article
    Accés obert
    The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ...
  • On the numerical study of percolation and epidemic critical properties in networks 

    Castellano, Claudio; Pastor Satorras, Romualdo (Springer, 2016-11-09)
    Article
    Accés restringit per política de l'editorial
    The static properties of the fundamental model for epidemics of diseases allowing immunity (susceptible-infected-removed model) are known to be derivable by an exact mapping to bond percolation. Yet when performing numerical ...

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