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

Abstract Properties of the vapor-liquid interface of the binary mixture cyclohexane + CO2 as well as for the two pure substances are reported. The data were obtained from pendant drop experiments (Exp), molecular dynamics (MD) simulation, and density gradient theory (DGT) in combination with the PCP-SAFT equation of state. The following interfacial properties were studied: surface tension (Exp, MD, DGT), relative adsorption (Exp, MD, DGT), enrichment (MD, DGT), and interfacial thickness (MD, DGT). The measurements were carried out at temperatures between 303.15 K and 373.15 K and pressures up to 6 MPa. Furthermore, bulk VLE properties were computed by MD and PCP-SAFT and compared to experimental data from the literature. Data from experiment, MD, and DGT were found to be in good agreement throughout.