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Theoretical models

and methodologies for the study of molecular liquids

(SIMCON group)


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)

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)

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)

Non-equilibrium Statistical Mechanics

Application 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)

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 detail such systems

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

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)