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

  • Andreev-Bashkin effect in superfluid cold gases mixtures 

    Nespolo, Jacopo; Astrakharchik, Grigori; Recati, Alessio (2017-12-05)
    Article
    Open Access
    © 2017 The Author(s). Published by IOP Publishing Ltd on behalf of Deutsche Physikalische Gesellschaft. We study a mixture of two superfluids with density-density and current-current (Andreev-Bashkin) interspecies interactions. ...
  • Observation of dynamic atom-atom correlation in liquid helium in real space 

    Dmowski, Wojtek; Diallo, Souleymane Omar; Lokshin, Konstantin A.; Ehlers, Georg; Ferré Porta, Guillem; Boronat Medico, Jordi; Egami, Takeshi (2017-05-04)
    Article
    Open Access
    © The Author(s) 2017. Liquid 4He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon ...
  • Evolutionary dynamics of the cryptocurrency market 

    ElBahrawy, Abeer; Alessandretti, Laura; Kandler, Anne; Pastor Satorras, Romualdo; Baronchelli, Andrea (2017-11-15)
    Article
    Open Access
    The cryptocurrency market surpassed the barrier of $100 billion market capitalization in June 2017, after months of steady growth. Despite its increasing relevance in the financial world, a comprehensive analysis of the ...
  • Effects of temporal correlations in social multiplex networks 

    Starnini, Michele; Baronchelli, Andrea; Pastor Satorras, Romualdo (Macmillan Publishers, 2017-08-17)
    Article
    Open Access
    Multi-layered networks represent a major advance in the description of natural complex systems, and their study has shed light on new physical phenomena. Despite its importance, however, the role of the temporal dimension ...
  • Dipolar Bose Supersolid Stripes 

    Bombín Escudero, Raul; Boronat Medico, Jordi; Mazzanti Castrillejo, Fernando Pablo (2017-12-20)
    Article
    Open Access
    We study the superfluid properties of a system of fully polarized dipolar bosons moving in the XY plane. We focus on the general case where the polarization field forms an arbitrary angle a with respect to the Z axis, ...
  • Field theory for a reaction-diffusion model of quasispecies dynamics 

    Pastor Satorras, Romualdo; Solé, Ricard Vicenç (2001-10-24)
    Article
    Open Access
    RNA viruses are known to replicate with extremely high mutation rates. These rates are actually close to the so-called error threshold. This threshold is in fact a critical point beyond which genetic information is lost ...
  • Bose polarons in ultracold atoms in one dimension: beyond the Fröhlich paradigm 

    Grusdt, Fabian; Astrakharchik, Grigori; Demler, Eugene (2017-10-25)
    Article
    Open Access
    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
    Open Access
    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
    Restricted access - publisher's policy
    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
    Restricted access - publisher's policy
    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
    Restricted access - publisher's policy
    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
    Restricted access - publisher's policy
    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 ...

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