Article ID Journal Published Year Pages File Type
9635824 The Journal of Supercritical Fluids 2005 5 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemical Engineering Chemical Engineering (General)
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