Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9635824 | The Journal of Supercritical Fluids | 2005 | 5 Pages |
Abstract
A molecular dynamics (MD) computer simulation study is presented for the solvation of purine alkaloids (caffeine, theophylline, and theobromine) in supercritical CO2 at 313Â K and density in the range 0.117-0.94Â 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.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Frank W. Favero, Munir S. Skaf,