Project. We are looking for a highly motivated PhD student to develop a new and ultra-efficient modeling approach to determine the solvation properties in supercritical CO2 (solvation free energy and solvent organization around the solute). This new method will rely on statistical liquid theory (e.g. classical DFT), combined with molecular dynamics simulations. We will then be able to efficiently explore the phase diagram of supercritical CO2 and determine the best pressure and temperature to maximize the solubility. We will apply this method in particular to compounds of interest in the pharmaceutical domain.