Vapor-liquid interfacial properties of the system acetone+CO2: Experiments, molecular simulation, density gradient theory, and density functional theory

Vapor-liquid interfacial properties of the system acetone + CO2 were studied using pendant drop experiments as well as multiple theoretical approaches, namely molecular dynamics (MD) simulations, density gradient theory (DGT), and density functional theory (DFT). The surface tension as well as relative adsorption of CO2 were obtained from the experiments for temperatures between 303.15 K and 373.15 K. The experimental results were compared to predictions from the three theoretical approaches, which also provide insights into the structure of the interface and data on the interfacial enrichment of CO2 and the interfacial thickness, which is not feasible by the experiments alone. The results from all three theoretical approaches are found to be in good mutual agreement as well as in agreement with the experimental results. Additionally, MD, DGT, and DFT were used to study the nanoscopic structure at the interface.