Microscopic mechanisms of diffusion of higher alkanes

Abstract

With the use of n-triacontane models as examples, abnormal characteristics of diffusion that manifest themselves during the application of the Einstein–Smoluchowski relationship and the asymptotic behavior of velocity autocorrelation function of the molecule-mass centers that is used to calculate the diffusion coefficient via the Green–Kubo formula are investigated. On the basis of the data of complementary approaches, the microscopic mechanisms of diffusion in higher alkanes are outlined. The applicability of the Stokes–Einstein relationship for the viscosity coefficient is demonstrated.