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

  • 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 ...
  • On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility 

    Henao Aristizábal, Andrés; Johnston, Andrew J; Guàrdia Manuel, Elvira; McLain, Sylvia E.; Pardo Soto, Luis Carlos (2016-09-07)
    Article
    Accés restringit per política de l'editorial
    Although they are both highly polar liquids, there are a number of compounds, such as many pharmaceuticals, which show vastly different solubilities in methanol compared with water. From theories of the hydrophobic effect, ...
  • Aging and percolation dynamics in a Non-Poissonian temporal network model 

    Moinet, Antoine; Starnini, Michele; Pastor Satorras, Romualdo (2016-08-24)
    Article
    Accés obert
    We present an exhaustive mathematical analysis of the recently proposed Non-Poissonian Activity Driven (NoPAD) model [Moinet et al., Phys. Rev. Lett. 114, 108701 (2015)], a temporal network model incorporating the empirically ...
  • Model reproduces individual, group and collective dynamics of human contact networks 

    Starnini, Michele; Baronchelli, Andrea; Pastor Satorras, Romualdo (2016-10-01)
    Article
    Accés restringit per política de l'editorial
    Empirical data on the dynamics of human face-to-face interactions across a variety of social venues have recently revealed a number of context-independent structural and temporal properties of human contact networks. This ...
  • Potentials of mean force in acidic proton transfer reactions in constrained geometries 

    Martí Rabassa, Jordi (2016-10-17)
    Article
    Accés restringit per política de l'editorial
    Free energy barriers associated with the transfer of an excess proton in water and related to the potentials of mean force in proton transfer episodes have been computed in a wide range of thermodynamic states, from ...
  • A comparative molecular dynamics study of sulfuric and methanesulfonic acids 

    Canales Gabriel, Manel; Guàrdia Manuel, Elvira (2016-12-01)
    Article
    Accés restringit per política de l'editorial
    The molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, ...
  • Influence of hydrogen bonds and temperature on dielectric properties 

    Ortiz de Urbina Viade, Jordi; Sesé Castel, Gemma (2016-07-06)
    Article
    Accés obert
    Dielectric properties are evaluated by means of molecular dynamics simulations on two model systems made up of dipolar molecules. One of them mimics methanol, whereas the other differs from the former only in the ability ...
  • Ultradilute low-dimensional liquids 

    Petrov, D. S.; Astrakharchik, Grigori (2016-09-01)
    Article
    Accés obert
    We calculate the energy of one- and two-dimensional weakly interacting Bose-Bose mixtures analytically in the Bogoliubov approximation and by using the diffusion Monte Carlo technique. We show that in the case of attractive ...
  • Continuous pressure-induced structural transition in the noble-metal halide melts 

    Silbert, Moises; Giró Roca, Antoni; Trullàs Simó, Joaquim (1992-12-01)
    Article
    Accés obert
    The reduction of the charge of the species in molten salts, including the complete removal of the Coulomb interaction, appears to have the same effect as an increase in the pressure on these systems. This observation leads ...
  • Elusive structure of helium trimers 

    Stipanovic, P.; Vranješ Markic, Leandra; Boronat Medico, Jordi (2016-08-23)
    Article
    Accés restringit per política de l'editorial
    Over the years many He–He interaction potentials have been developed, some very sophisticated, including various corrections beyond the Born–Oppenheimer approximation. Most of them were used to predict properties of helium ...

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