MOLECULAR-DYNAMICS SIMULATION OF LIQUID ALKANES .2. DYNAMIC PROPERTIES OF NORMAL-ALKANES - N-BUTANE TO N-HEPTADECANE

In a recent paper[Bull. Kor. Chem. Sec. 17, 735 (1996)] we reported re sults of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadec ane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulati ons for the dynamic properties of liquid n-alkanes using the same mode ls. The agreement of two self-diffusion coefficients of liquid n-alkan es calculated from the mean square displacements (MSD) via the Einstei n equation and the velocity auto-correlation (VAC) functions via the G reen-Kubo relation is excellent. The viscosities of n-butane to n-nona ne calculated from the stress auto-correlation (SAG) functions and the thermal conductivities of n-pentane to n-decane calculated from the h eat-nux auto-correlation (HFAC) functions via the Green-Kubo relations are smaller than the experimental values by approximately a factor of 2 and 4, respectively.