Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature...

Over wide temperature and pressure ranges, the molecular dynamics simulation is performed to study the mass transfer of six n-alkanes from n-C₅H₁₂ to n-C₁₀H₂₂ in CO₂ at infinite dilution by calculating the diffusion coefficients, which have not yet been measured by experiment. Meanwhile, the structural properties of these systems are explored. It is found that under different temperature and pressure conditions, the variation trends of the radial distribution functions of n-alkanes are quite different, while the variation trends of the average coordination number of n-alkanes can be divided into three types. The radius of gyration and the solvent accessible surface area are both affected by temperature and carbon chain length, but their variation trends are different, and it could explain the abnormal variation trends of the radial distribution functions and the average coordination number. Graphical abstract Over wide temperature and pressure ranges, the variation trends of the average coordination number of n-alkanes can be divided into three types.