Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO2 at infinite dilution

- Molecular dynamics (MD) simulations of tracer diffusivities (D12) of ketones in SC-CO2.
- Studied systems: propanone, butanone, 2-pentanone, and 3-pentanone in SC-CO2.
- Validation of MD simulations accomplished with experimental and/or correlated data.
- Average absolute relative deviation between MD and experimental D12 values was 5.60%.
- Local structures of ketone/SC-CO2 systems were also investigated to interpret diffusive phenomenon.