At the interface of physics and chemistry, the study of fluids at interfaces provides an ideal setting for "numerical experiments" of a molecular nature. These approaches enable the interpretation and prediction of macroscopic properties through a detailed description of molecular and mesoscale interactions. Thus, I develop innovative approaches to better understand the structure-property relationship by examining, at the Ångström scale, the structure and dynamics of liquids and gases confined within nanoporous matrices (CNTs, graphene, MOFs, polymers) and/or adsorbed at interfaces. Finally my activities focus on i) interfacial properties of confined liquids, ii) adsorption of gas in porous materials, iii) Desalination and transport through polymer osmosis membrane and iv) physics of liquids.