EFFECT OF THE RATIO OF LENGTH OF SPHERE TO LENGTH OF CYLINDER ON ADSORPTION AND SELF-DIFFUSION IN A SPHERE-CYLINDER MICROPORE

MD simulation results are reported for the effect of the ratio of the length of sphere to length of cylinder (A/L) on the self-diffusion of Lennard-Jones fluids confined in a 'sphere-cylinder' micropore in which spheres are inter-connected through cylindrical sections. The radius of the sphere, measured from the centre of the pore to the centre of the wall atom, was R(s) = 2.35-sigma and that of the cylinder was R(c) = 2-sigma. The ratio A/L was varied between 0.0-2.0. The results include the temperature dependence of the self-diffusion coefficient parallel to the pore walls (D-parallel-to*) at two densities n(p)-sigma-3 = 0.82 and 0.40, and two temperatures kT/epsilon = 0.50 and 1.49. The behaviour of the mean-square displacement (MSD) and velocity auto-correlation function (VACF) normal to the pore walls is also discussed.