| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6671037 | The Journal of Supercritical Fluids | 2016 | 35 Pages |
Abstract
- 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Raquel V. Vaz, José R.B. Gomes, Carlos M. Silva,