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• W1974039062 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." @default.
• W1974039062 created "2016-06-24" @default.
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• W1974039062 date "2005-06-01" @default.
• W1974039062 modified "2023-10-02" @default.
• W1974039062 title "Solvation of purine alkaloids in supercritical CO2 by molecular dynamics simulations" @default.
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• W1974039062 doi "https://doi.org/10.1016/j.supflu.2004.11.020" @default.
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