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Research Topics

Theoretical models and methodologies for the study of molecular liquids

Molten salts: Structure, ionic transport and collective dynamics of molten alkali halides and superionic molten salts. Polarizable ionic models and dielectric properties.
(J. Trullàs, O. Alcaraz)


Molecular liquids and ionic solutions

  • Molecular liquids: Water, alcohols, amides,... Influence of the H-bonds on the structure and dynamic properties.
    (E. Guàrdia, J. Martí, R. Rey, G. Sesé)
  • Ionic solutions: Solvent effects on the interionic interactions and the ionic interconversion processes. Electrolytes. Biomolecules in solution.

    (E. Guàrdia, J. Martí, R. Rey)


Polymers: Polymeric systems.
(M. Canales, G. Sesé)


Lipid membranes: Flip-flop transitions of lipids in biomembranes. Modelling and simulation of cell membranes. Protein-drug interaction in the cell membrane.

(Jordi Martí)


Water, hydration and adsorption: Water-solid interface and hydration shells  in nanotubes, graphene, nanopores. Proton transfer in aqueous systems. Water and aqueous ionic solutions under extreme conditions. Plastic crystal phase of water, analysis of water at ambient and supercritical environments.

(E. Guàrdia, J. Martí, R. Rey)


Energy relaxation in molecular liquids: Computation of energy fluxes and non-equilibrium excitations of a solute. Energy relaxation processes: vibrational, rotational and solvation relaxation (dynamical response of the solvent to an electronic excitation of the solute)

(R. Rey)

Quantum matter: Study of quantum systems at ultra-low temperatures. Quantum matter (gas, liquid, solid) at temperatures close to absolute zero: superfluidity, superconductivity, Bose-Einstein condensation. Different types of Quantum Monte Carlo methods are used to numerically simulate in details such systems

(J. Boronat, J. Casulleras, F. Mazzanti, G. Astrakharchik, P. Massignan)

Non-equilibrium Statiscal MechanicsApplication of stochastic and numerical methods to the study of complex systems. Topological and temporal properties of natural systems, as represented in terms of complex networks. Dynamical processes and non-equilibrium phase transitions in disordered substrates. Dynamics of social systems. Human activity and dynamics. Non-Markovian temporal networks. Collective motion.

(R. Pastor)