Our research project aims to understand the thermodynamic and structural properties of the supercritical CO 2 (scCO2 ) in a complex environment. scCO2 is indeed a common fluid in different technologies, in particular for the development towards more environmentally friendly industrial processes. For example, industrial CO 2 emission could be captured directly at the industrial sites and stored in geological reservoirs. To assess the validity of this strategy, we need to elucidate the structure and the thermodynamics of the scCO 2 within these multiscale reservoirs. In our group, we are developing new theoretical and simulation tools to study the properties of scCO 2 in such a complex environment. On the fundamental side, the recent developments in the classical density functional theory (cDFT) allows its extension to molecular and supercritical fluids, such as scCO 2 . cDFT is a powerful statistical field theory based on the molecular density, which gives (theoretically) the same results as molecular dynamics simulations, but at a cost at least 10,000 times smaller. We propose here to implement this strategy to evaluate the properties of scCO2 in confinement with different size, shape and interfacial properties. The results will be compared with molecular dynamics simulations, to assess the success of the cDFT.