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Category: Selected Topics

Molecules confined within porous materials, with pore widths of few molecular diameters, can exhibit a wide range of physical behaviour. The presence of wall forces, in addition to the competition between wall-fluid and fluid-fluid intermolecular forces, can lead to different surface-driven phase changes including layering and wetting phase transition (not seen in bulk fluids), as well as shifts in transitions, such as freezing, gas-liquid and liquid-liquid phase transitions.

The study of the thermodynamic behavior of confined fluids is not only important from a fundamental point of view due to the interest in the understanding from a molecular perspective of the new physics from finite-size effects, varying dimensionality and the presence of surface-forces, but also from a practical point of view. Micro- and meso-porous materials are important in fields as chemical, oil and gas, food and pharmaceutical industries for pollution control, mixture separation, and as catalysts and catalyst supports for chemical reactions among others.

Our group has collaborated with other research groups (Molecular Modelling Group of Dr. Lourdes F. Vega at Instituto de Ciencia de Materiales, CSIC, Barcelona, and Keith E. Gubbins' Group at North Carolina State University, US) to understand the thermodynamic behavior of confined fluids of industrial interest substances, with special emphasis on the adsorption behavior.

• Adsorption of ethane and ethylene on gamma-alumina for separation purpouses using computer simulation.
• Adsorption behavior of nitrogen on model gamma-alumina using Fundamental Measure Density Functional Theory and computer simulation.