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

Recent Submissions

  • Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study 

    Henao Aristizábal, Andrés; Pothoczki, Szilvia; Canales Gabriel, Manel; Guàrdia Manuel, Elvira; Pardo Soto, Luis Carlos (2014-02-28)
    Article
    Open Access
    We present a detailed study on the liquid structure of hexachloroethane (C2Cl6) within the first shell using the proper Euler-angles convention. Molecular dynamics is used and the van der Waals picture of a liquid is taken ...
  • Phase diagram of a quantum Coulomb wire 

    Ferré Porta, Guillem; Astrakharchik, Grigori; Boronat Medico, Jordi (2015-12-09)
    Article
    Open Access
  • One-dimensional Bose gas in optical lattices of arbitrary strength 

    Astrakharchik, Grigori; Krutitsky, K.V.; Lewenstein, Maciej; Mazzanti Castrillejo, Fernando Pablo (2016-02-08)
    Article
    Open Access
    One-dimensional Bose gas with contact interaction in optical lattices at zero temperature is investigated by means of the exact diffusion Monte Carlo algorithm. The results obtained from the fundamental continuous model ...
  • Distinct types of eigenvector localization in networks 

    Pastor Satorras, Romualdo; Castellano, Claudio (Macmillan Publishers, 2016-01-12)
    Article
    Open Access
    The spectral properties of the adjacency matrix provide a trove of information about the structure and function of complex networks. In particular, the largest eigenvalue and its associated principal eigenvector are crucial ...
  • First-principles modeling of three-body interactions in highly compressed solid helium 

    Cazorla Silva, Claudio; Boronat Medico, Jordi (2015-12-31)
    Article
    Open Access
    We present a set of three-body interaction models based on the Slater-Kirkwood (SK) potential that are suitable for the study of the energy, structural, and elastic properties of solid He4 at high pressure. Our effective ...
  • Quantum versus mean-field collapse in a many-body system 

    Astrakharchik, Grigori; Malomed, Boris A. (2015-10-29)
    Article
    Open Access
    The recent analysis, based on the mean-field approximation (MFA), has predicted that the critical quantum collapse of the bosonic wave function, pulled to the center by the inverse-square potential in the three-dimensional ...
  • Interaction of He and He-V clusters with self-interstitials and dislocations defects in bcc Fe 

    Terentyev, Dimitry; Anento Moreno, Napoleón; Serra Tort, Ana María; Ortiz, C. J.; zhurkin, E. E. (2015-03-01)
    Article
    Restricted access - publisher's policy
    The understanding of helium effects in synergy with radiation damage is crucial for the development of structural steels for fusion applications. Recent investigations in ultra-pure iron, taken as a basic model, have shown ...
  • Evolution of matrix-twin interfaces of (101¯2) twin in magnesium 

    Ostapovets, Andriy; Serra Tort, Ana María (2015-10-01)
    Article
    Restricted access - publisher's policy
    Recently, the presence of basal-prismatic interfaces in hexagonal close packed metals became subject of intensive investigation. We model the {101¯2} twin in magnesium bounded by two types of boundaries, i.e. {101¯2} ...
  • Slow relaxation dynamics and aging in random walks on activity driven temporal networks 

    Sousa da Mata, Angelica; Pastor Satorras, Romualdo (Springer, 2015-02-04)
    Article
    Open Access
    We investigate the dynamic relaxation of random walks on temporal networks by focusing in the recently proposed activity driven model [N. Perra, B. Gon, calves, R. Pastor-Satorras, A. Vespignani, Sci. Rep. 2, 469 (2012)]. ...
  • Insights into Q2Qbar2 states from an effective perspective 

    Ametller Congost, Lluís; Talavera Sánchez, Pedro (American Physical Society, 2015-10-07)
    Article
    Open Access
    We discuss the two-photon coupling of the lightest scalar meson on the basis of an extension of χPT. Using low-energy data on the pion form factor and the γγ→π+π−(π0π0) cross sections as inputs, we find Γ(σ→γγ)≅0.126  keV. ...

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