  Environmental concerns are driving the search for greener yet efficient
solvents. Supercritical CO2 (scCO2) is a promising candidate due to its
non-toxicity and the potential for reusing CO2 emissions. It also offers a
versatile range of properties that can be finely tuned by pressure adjustments.
This adaptability is exploited in chemical industry processes such as
separation or extraction. The development of new green processes using scCO2
requires an efficient tool for predicting the solvation properties under
different conditions. Existing parametric equations for solubility prediction
depend on known experimental data, while molecular dynamics (MD) simulations
remain expensive for studying different conditions. Both methods are unsuitable
for advancing new technologies. The molecular density functional theory (MDFT)
offers a promising alternative, combining an accurate microscopic modeling with
fast calculations. MDFT necessitates the bulk direct correlation functions,
which can be calculated from expensive MD simulations or from approximate yet
rapid molecular integral equations. The development of MDFT as a powerful tool
to study the solvation in scCO2 will require the construction of an accurate
molecular integral equations for scCO2.This paper presents the exact direct
correlation functions of scCO2 obtained from MD and compares them with the
results of the simplest molecular integral equations, the hypernetted chain
approximation (HNC). If HNC fails to provide correct long-range correlations
and thermodynamics, it succeeds in reproducing the short-range structure. By
using the direct correlation functions obtained from MD and HNC, we demonstrate
the efficacy of MDFT in calculating the chemical potential of CO2 in scCO2. The
results open the door to the application of MDFT to a wider range of solutes
dissolved in scCO2 with different thermodynamic conditions.
