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

  • Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan 

    Martí Rabassa, Jordi; Lu, Huixia (Elsevier, 2017-06-09)
    Article
    Accés obert
    Microscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently ...
  • Scale-free networks emerging from multifractal time series 

    Budroni, Marcello A.; Baronchelli, Andrea; Pastor Satorras, Romualdo (American Chemical Society (ACS), 2017-05-16)
    Article
    Accés obert
    Methods connecting dynamical systems and graph theory have attracted increasing interest in the past few years, with applications ranging from a detailed comparison of different kinds of dynamics to the characterization ...
  • Effect of nickel on point defects diffusion in Fe – Ni alloys 

    Anento Moreno, Napoleón; Serra Tort, Ana María; Osetsky, Yuri (2017-06)
    Article
    Accés restringit per política de l'editorial
    Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the ...
  • Observation of dynamic atom-atom correlation in liquid helium in real space 

    Dmowski, W.; Diallo, S. O.; Lokshin, K.; Ehlers, G.; Ferré Porta, Guillem; Boronat Medico, Jordi; Egami, T. (2017-05-04)
    Article
    Accés obert
    Liquid He-4 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 by experiment and theory. ...
  • He-3 on preplated graphite 

    Gordillo Bargueño, Maria Carmen; Boronat Medico, Jordi (American Physical Society, 2016-10-18)
    Article
    Accés obert
    By using the diffusion Monte Carlo method, we obtained the full phase diagram of He3 on top of graphite preplated with a solid layer of He4. All the He4 atoms of the substrate were explicitly considered and allowed to move ...
  • Phase diagram of quasi-two-dimensional bosons in a laser-speckle potential 

    Astrakharchik, Grigori; Krutitsky, K.V.; Navez, Patrick (2013-06)
    Article
    Accés obert
    We have studied the phase diagram of a quasi-two-dimensional interacting Bose gas at zero temperature in the presence of random potential created by laser speckles. The superfluid fraction and the fraction of particles ...
  • 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 ...

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