Modern societies, both of developed and underdeveloped countries, are facing new challenges as consequence of the globalization, the expanding economic growth and the increase in world population. Appropriate responses must be undertaken to preserve the sustainability of the planet, by developing alternate energy sources, new functional materials, efficient remediation methods and large-scale processes that should be cheaper and harmless to the environment. The present project aims to give real contributions in that direction.

Porous materials, either natural or artificial, have been used for a long time in storage, separation and catalytic technologies. The most used materials in the past have been essentially of inorganic nature as for example clays, zeolites and carbon-based materials. Some crystalline organic materials have also emerged in the last few decades with some advantages in terms of structure and synthesis. Recently, dipeptide crystals, made from the same naturally occurring amino acids as proteins, have shown high density of uniform single-sized nanopores with very low tortuosity. Two important characteristics of these crystals make them promising materials for storage or selective separation purposes even at large-scale usage. Firstly, their structure is flexible, as opposed to quite rigid structures of typical inorganic materials. Secondly, they are intrinsically non-toxic, biocompatible and recyclable, thus being harmless to environment.

In the last decade, multiple studies have been carried out which indicate that gas permeability and selectivity of these crystals might depend on the diameter and relaxation of the inner pores. However, evidences or suggestions of the dynamics of these processes at the molecular level have not been advanced so far. In addition, some observed properties are not yet fully understood as for instance a few cases of preferential adsorption or the unexpected rate of gas flow through dipeptide channels, significantly higher than predictions by the Knudsen model.

The main goal of the project is to design new dipeptide crystals with potential to be used as gas reservoir and/or as molecular sieves for gases with high energetic and environmental impact. The project is based on a close collaboration, already established, between an experimental and a computational research groups. The former is responsible for the synthesis of the crystals and for the experimental essays of gas flow and storage. The latter is responsible for the computer modelling and molecular simulations that will create the basis for the interpretation of the results at the molecular level. The interdisciplinary collaboration between both teams will create synergies that enable the interpretation of the phenomena, the proper tuning of desired crystal properties and, finally, the rational design of new dipeptides with lower environmental impact.