A study of solvation of benzaldehyde and cinnamaldehyde in CO2 by molecular dynamics simulation

The solvation of benzaldehyde and cinnamaldehyde in CO2 was simulated at 323 K at a density range from 0.135 to 0.807 g/cm3. It was observed that the spatial distribution of CO2 molecules around solutes closely follows the negative electrostatic potential in the solute molecules. The solvent density distribution maps and radial distribution maps at different densities provided the details of the local solvent density augmentation around each solute. In order to understand the difference of the local density augmentation, the interaction energies between CO2 molecules and solutes were discussed.