Transport properties of nitrogen and n-alkane binary mixtures

We have performed molecular dynamic (MD) simulations of nitrogen/n-alkane binary mixtures in the liquid phase to obtain the diffusion coefficient and the shear viscosity. The states are chosen to be in the liquid–vapor equilibrium, in this case, the liquid density at 310.93 K is around 0.65 and 0.74 g/cm3 for mixtures containing n-hexane and n-decane, respectively. For these mixtures the composition of nitrogen varies up to 0.25. We obtained the transport properties using Green–Kubo relations. As the mole fraction of nitrogen increases, the diffusion coefficient of nitrogen in both mixtures decreases. The diffusion is greater in mixtures with n-hexane than in mixtures with n-decane. The shear viscosity of nitrogen/n-hexane mixtures is smaller than those of nitrogen/n-decane mixtures and in general decreases with nitrogen concentration.