Lennard-Jones chain model for self-diffusion of n-alkanes

The Lennard-Jones chain model, which was developed from the equation for the self-diffusion coefficient in a Lennard-Jones fluid and the molecular dynamics simulation data of a tangent hard-sphere chain fluid, is used to calculate the self-diffusion coefficient of n-alkanes. n-Alkanes are characterized by a Lennard-Jones segment diameter, a segment-segment interaction energy, and a chain length expressed as the number of segments. The equation represents the experimental self-diffusion coefficients with an average absolute deviation of 3.93% for 16 il-alkanes covering wide ranges of temperature and pressure. The correlated results are compared with those uf the rough Lennard-Jones model. A generalized version of the Lennard-Jones chain model is presented which requires only the carbon number in order to predict n-alkane self-diffusivity.