Solvation of purine alkaloids in supercritical CO2 by molecular dynamics simulations

A molecular dynamics (MD) computer simulation study is presented for the solvation of purine alkaloids (caffeine, theophylline, and theobromine) in supercritical CO2 at 313 K and density in the range 0.117–0.94 g/cm3 using force fields that treat all atoms explicitly. The work discusses the local density augmentation effect in these systems and provides molecular-level details for the solvent density maps around each solute for different pressures.