BORIONI JOSÉ LUIS
Congresos y reuniones científicas
Título:
Computer simulation of liquids with permanent porosity
Autor/es:
FONROUGE, SERGIO; BORIONI JOSÉ LUIS; DEL PÓPOLO, MARIO G.; JAMES, STUART
Lugar:
Buenos Aires
Reunión:
Workshop; Structure and Dynamics of Glassy, Supercooled and Nanoconfined Fluids; 2019
Institución organizadora:
Universidad Nacional de Buenos Aires
Resumen:
Porosity is commonly associated with solid materials like zeolites, MOFs, COFs, among others. However, in recent years, the concept of porous liquids (PLs) has emerged as a counter-intuitive new class of materials that combines the fluidity of liquids with some properties of porous solids. These PLs consist of hollow organic cages -discrete organic
molecules that contain a permanent, empty cavity- dissolved at high concentrations in solvents that are too large to occupy the cavities. This combination results in materials that flow freely at room temperature, and carry some of the physical properties of the cage molecules, such as gas uptake capacity and guest binding selectivity, into the liquid phase.
molecules that contain a permanent, empty cavity- dissolved at high concentrations in solvents that are too large to occupy the cavities. This combination results in materials that flow freely at room temperature, and carry some of the physical properties of the cage molecules, such as gas uptake capacity and guest binding selectivity, into the liquid phase.
Our research is focused on the characterization of porous liquids with widely different chemical compositions.
In the present work, we resort to a combination of experimental
and computational tools, namely neutron diffraction experiments and Molecular Dynamics simulations, to analyze the structure and dynamical properties of highly concentrated mixtures of iminospherand cages in organic solvents of appropriate size. We also report gas uptake simulation results for a variety ofhydrocarbons, and discuss the transport dynamics of different guest molecules inside the PL