Transport in nanoporous materials

Project Summary

Transport through microporous materials is at the core of many applications of industrial relevance, from drug delivery to species separation and desalination. This has been enabled partly due to the technological developments in nanoscale devices but also to a better theoretical understanding of the interactions involved.

Even though theoretical models have a long history they only work in limiting cases, e.g. low or high densities, and highly idealized interactions between fluid-fluid and fluid-wall elements. This is, to a certain extent, unavoidable due to the extremely complex physical processes that take place inside pores and membranes even for simple atomic systems.

In this project we investigate systems in ultra-confined geometries (e.g. slit pores, nanotubes, zeolites) composed of atomic or light molecular elements, such as water, and characterize phenomena of interest such as slip at interfaces and fluid friction. We propose a new and efficient method to directly calculate slip at the wall-fluid interface through Nonequilibrium Molecular Dynamics simulations therefore offering a cheap but reliable alternative to the application of theoretical models of idealized systems. We study how molecular weight and shape might influence transport and slip in nanopores of different composition and conformation. This knowledge will prove fundamental to the design and fabrication of new devices for the nanotechnology industry.

We are also applying this knowledge in the context of desalination, to research new and more efficient zeolites optimizing water diffusivity while maximizing salt ions rejection.