Data on the interfacial tension and adsorption are reported for the binary mixture of ethanol + carbon dioxide (CO2) as well as for pure ethanol. The data are obtained from experiments, molecular dynamics (MD) simulations, and density gradient theory in combination with the PC-SAFT equation of state (DGT + PC-SAFT). Experimental data of the interfacial tension are reported for 8 temperatures between 303 K and 373 K and pressures up to 6 MPa. The experimental data are compared to results from MD simulations and from DGT + PC-SAFT for which pressures up to 12 MPa are considered. From the experimental data, the relative adsorption of CO2 is obtained via the Gibbs adsorption equation using the PC-SAFT equation of state. Data on the relative adsorption of CO2 is also determined both from MD and DGT + PC-SAFT. The three data sets show good agreement. There is a substantial enrichment of CO2 at the interface. This is consistently predicted both by MD and DGT + PC-SAFT. The work shows that both MD and DGT + PC-SAFT are well suited for detailed studies of interfacial properties and that the independent methods yield similar predictions for those interfacial properties which cannot be studied experimentally.
Compounds
#
Formula
Name
1
CO2
carbon dioxide
2
C2H6O
ethanol
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.