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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Recent Submissions

  • Solvation dynamics in liquid water: 1: ultrafast energy fluxes 

    Rey Oriol, Rosendo; Hynes, James T. (2015-01-30)
    Article
    Restricted access - publisher's policy
    Solvation dynamics in liquid water is addressed via nonequilibrium energy-transfer pathways activated after a neutral atomic solute acquires a unit charge, either positive or negative. It is shown that the well-known ...
  • The limit of mechanical stability in quantum crystals: a diffusion Monte Carlo study of solid He-4 

    Cazorla Silva, Claudio; Boronat Medico, Jordi (2015-07-01)
    Article
    Restricted access - publisher's policy
    We present a first-principles study of the energy and elastic properties of solid helium at pressures below the range in which it is energetically stable. We find that the limit of mechanical stability in hcp He is bar, ...
  • Generalized equipartition theorem and confining walls 

    Rey Oriol, Rosendo (2015-06)
    Article
    Open Access
    It is shown that the generalized equipartition theorem as applied to the momentum may fail, even though the usual conditions of validity are met. This failure is linked to the nature of the confining walls, with ideal walls ...
  • Lifespan method as a tool to study criticality in absorbing-state phase transitions 

    de Souza Mata, Angelica; Boguñá, Marian; Castellano, Claudio; Pastor Satorras, Romualdo (2015-05-12)
    Article
    Open Access
    In a recent work, a new numerical method (the lifespan method) has been introduced to study the critical properties of epidemic processes on complex networks [M. Boguna, C. Castellano, and R. Pastor-Satorras, Phys. Rev. ...
  • Characterizing ordering in liquids: An information theoretic approach 

    Pardo Soto, Luis Carlos; Henao Aristizábal, Andrés; Vispa, Alessandro (2015-01-01)
    Article
    Restricted access - publisher's policy
    The determination of special molecular arrangements in disordered phases such as liquids is inherently difficult due to its lack of periodicity, in contrast to the crystalline solids. We have already settled a general ...
  • Burstiness and aging in social temporal networks 

    Moinet, Antoine; Starnini, Michele; Pastor Satorras, Romualdo (2015-03-13)
    Article
    Open Access
    The presence of burstiness in temporal social networks, revealed by a power-law form of the waiting time distribution of consecutive interactions, is expected to produce aging effects in the corresponding time-integrated ...
  • Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function 

    Rota, R; Casulleras Ambrós, Joaquín; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi (2015-03-21)
    Article
    Open Access
    We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex ...
  • 1H nuclear spin relaxation of liquid water from molecular dynamics simulations 

    Calero Borrallo, Carles; Martí Rabassa, Jordi; Guàrdia Manuel, Elvira (2015-01-13)
    Article
    Restricted access - publisher's policy
    We have investigated the nuclear spin relaxation properties of 1H in liquid water with the help of molecular dynamics simulations. We have computed the 1H nuclear spin relaxation times T1 and T2 and determined the contribution ...
  • Sharp crossover from composite fermionization to phase separation in microscopic mixtures of ultracold bosons 

    Garcia March, Miguel Angel; Julia Diaz, Bruno; Astrakharchik, Grigori; Busch, T; Boronat Medico, Jordi; Rios Polls, Artur (2013-12-03)
    Article
    Open Access
    We show that a two-component mixture of a few repulsively interacting ultracold atoms in a one-dimensional trap possesses very diverse quantum regimes and that the crossover between them can be induced by tuning the ...
  • Temporal percolation in activity-driven networks 

    Starnini, Michele; Pastor Satorras, Romualdo (2014-03-14)
    Article
    Open Access
    We study the temporal percolation properties of temporal networks by taking as a representative example the recently proposed activity-driven-network model [N. Perra et al., Sci. Rep. 2, 469 ( 2012)]. Building upon an ...

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