Prediction of Interfacial Structure and Tension of Binary Mixtures Containing Carbon Dioxide

Abstract

In this work, a density functional approach was applied to describe the interfacial thermodynamic properties of CO2 binary mixtures including CO2 + heptane, CO2 + acetone, CO2 + ethanol, and CO2 + water. In the theoretical model, the first-order mean spherical approximation statistical associating fluid theory (FMSA-SAFT) was incorporated to describe the chemical potential of the bulk term, while, for inhomogeneous potential, the modified fundamental measure theory (MFMT) was employed to describe the hard sphere contribution, and a weighted density approximation was adopted for the attractive contribution. Without any adjustable parameter, the theoretical calculations have been well-testified by the available experimental data, showing a good predictive capability of the theory to the interfacial structure and tensions of CO2 binary mixtures with nonpolar, polar, and associating fluids.