Molecular Simulation & Modelization Group
Since the beginning of the nineties, in our group we work on the study of the behaviour of 
macroscopic systems using the tools provided by Statistical Mechanics and Condensed Matter Physics. To this aim we apply both theoretical approaches (integral equation theory, density functional theory, perturbation approaches) and atomistic Computer Simulation (Monte Carlo and Molecular Dynamics), both in the classic and quantum versions, with particular emphasis on the developement of GPU-optimized codes. Topics of particular interest to us are:
- Hydrogen bond networks and anomalous fluids. Starting from the well know anomalous behavior of water, our main goal here is the elucidation of the peculiar behavior of hydrogen bonded liquids, with special emphasis on the interplay of hydrophobic and hydrophilic interactions. To that aim our tools are mostly molecular simulation (considering both all-atom and coarse-grained models) and scattering techniques. In close connection, we study other systems in which structural and dynamic anomalies occur, such as liquid Te, Si, etc ...
- Self-assembly systems & quasi-crystals. Self-assembly is an essential phenomenon by which complex structures build up from elementary building blocks. Crucial in the physics of living organisms, plays an important role in the bottom-up design of nanotechnological devices and new materials. Our goal here is the study of fluids composed of patchy particles, which has been shown to be
endowed with an enormous potential to generate new and interesting structures, such as quasi-crystals. These patchy models find their experimental counterpart in colloidal solutions - Confined electrolytes, batteries & electrolytic processes. Application of simulation techniques to the development of more efficient porous electrodes and electrolytes in bateries and supercapacitors.
- Modeling of adsorption in microporous systems. The study of the physics of adsorption in microporous systems of technological importance, such as zeolites, aerogels, pillared interlayered clays, etc ... is performed by means of computational tools, with the aid of microcalorimetry, adsorption volumetry and also neutron and X-ray diffraction techniques.
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IQFR-CSICCalle Serrano 119, E-28006 Madrid, SPAINPhone: +34-915619400FAX: +34-915642431