Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study

The solubility of xenon in n-hexane and n-perfluorohexane has been studied using both molecular simulation and a version of the SAFT approach (SAFT-VR). The calculations were performed close to the saturation line of each solvent, between 200 K and 450 K, which exceeds the smaller temperature range where experimental data are available in the literature. Molecular dynamics simulations, associated with Widom's test particle insertion method, were used to calculate the residual chemical potential of xenon in n-hexane and n-perfluorohexane and the corresponding Henry's law coefficients. The simulation results overestimate the solubility of xenon in both solvents when simple geometric combining rules are used, but are in good agreement if a binary interaction parameter is included. With the SAFT-VR approach we are able to reproduce the experimental solubility for xenon in n-hexane, using simple Lorentz-Berthelot rules to describe the unlike interaction. In the case of n-perfluorohexane as a solvent, a binary interaction parameter was introduced, taken from previous work on (xe + C₂F₆) mixtures. Overall, good agreement is obtained between the simulation, theoretical and experimental data.